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1 hit(s) found in 0.08 seconds
Search term: NTAKPPRFZRBYSZ-UHFFFAOYAD
Found by InChIKey (full match)
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ChemSpider ID: |
2802339
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Empirical Formula: |
C22H31N3O6S2
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Molecular Weight: |
497.628
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Nominal Mass: |
497
Da
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Average Mass: |
497.628
Da
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Monoisotopic Mass: |
497.165426
Da
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Systematic Name: |
4-methoxy-N-[2-[4-(4-methoxy-3-methyl-phenyl)sulfonylpiperazin-1-yl]ethyl]-3-methyl-benzenesulfonamide
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SMILES: |
O=S(=O)(N2CCN(CCNS(=O)(=O)c1ccc(OC)c(c1)C)CC2)c3ccc(OC)c(c3)C
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InChI: |
InChI=1/C22H31N3O6S2/c1-17-15-19(5-7-21(17)30-3)32(26,27)23-9-10-24-11-13-25(14-12-24)33(28,29)20-6-8-22(31-4)18(2)16-20/h5-8,15-16,23H,9-14H2,1-4H3
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InChIKey: |
NTAKPPRFZRBYSZ-UHFFFAOYAD
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Std. InChI: |
InChI=1S/C22H31N3O6S2/c1-17-15-19(5-7-21(17)30-3)32(26,27)23-9-10-24-11-13-25(14-12-24)33(28,29)20-6-8-22(31-4)18(2)16-20/h5-8,15-16,23H,9-14H2,1-4H3
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Std. InChIKey: |
NTAKPPRFZRBYSZ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
4-methoxy-N-(2-{4-[(4-methoxy-3-methylphenyl)sulfonyl]piperazin-1-yl}ethyl)-3-methylbenzenesulfonamide
benzenesulfonamide, 4-methoxy-N-[2-[4-[(4-methoxy-3-methylphenyl)sulfonyl]-1-piperazinyl]ethyl]-3-methyl-
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ACD/LogP: |
4.52
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
4.41
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ACD/LogD (pH 7.4): |
4.52
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ACD/BCF (pH 5.5): |
1249.23
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ACD/BCF (pH 7.4): |
1598.19
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ACD/KOC (pH 5.5): |
5337.28
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ACD/KOC (pH 7.4): |
6828.23
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#H bond acceptors: |
9
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#H bond donors: |
1
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#Freely Rotating Bonds: |
8
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Polar Surface Area: |
113.22
Å2
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Index of Refraction: |
1.573
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Molar Refractivity: |
128.23
cm3
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Molar Volume: |
388.9
cm3
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Polarizability: |
50.83
10-24cm3
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Surface Tension: |
47.7
dyne/cm
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Density: |
1.279
g/cm3
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Flash Point: |
355
°C
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Enthalpy of Vaporization: |
97.57
kJ/mol
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Boiling Point: |
663.3
°C at 760 mmHg
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Vapour Pressure: |
1.83E-17
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 632.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 274.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.84E-014 (Modified Grain method)
Subcooled liquid VP: 1.03E-011 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 69.62
log Kow used: 2.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.705 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.21E-017 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.731E-016 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.38 (KowWin est)
Log Kaw used: -14.764 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.144
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6785
Biowin2 (Non-Linear Model) : 0.3476
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5787 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8590 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1519
Biowin6 (MITI Non-Linear Model): 0.0011
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7861
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.37E-009 Pa (1.03E-011 mm Hg)
Log Koa (Koawin est ): 17.144
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E+003
Octanol/air (Koa) model: 3.42E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 143.3071 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.896 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.19E+005
Log Koc: 5.075
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.135 (BCF = 13.65)
log Kow used: 2.38 (estimated)
Volatilization from Water:
Henry LC: 4.21E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.102E+013 hours (1.293E+012 days)
Half-Life from Model Lake : 3.384E+014 hours (1.41E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.80 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.70 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.25e-005 1.79 1000
Water 14.4 4.32e+003 1000
Soil 85.5 8.64e+003 1000
Sediment 0.104 3.89e+004 0
Persistence Time: 4.25e+003 hr
Descriptors:
0, 0, 0, 1, 0, 0, 0, 5, 12, 0, 0, 0, 10, 6, 14, 2, 12, 0, 0, 2, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.83 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.11 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
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