ChemSpider 2D Image | N-[3-(2,1,3-Benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-methylbenzenesulfonamide | C21H16N6O2S2

N-[3-(2,1,3-Benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-methylbenzenesulfonamide

  • Molecular FormulaC21H16N6O2S2
  • Average mass448.521 Da
  • Monoisotopic mass448.077606 Da
  • ChemSpider ID1459232

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzenesulfonamide, N-[3-(2,1,3-benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-methyl- [ACD/Index Name]
N-[3-(2,1,3-Benzothiadiazol-5-ylamino)-2-chinoxalinyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-[3-(2,1,3-Benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[3-(2,1,3-Benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
[956958-53-5]
1033110-57-4 [RN]
475110-96-4 [RN]
Chemistry 10337
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71957
MFCD01853939
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02267166 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      PI3K inhibitor TargetMol T2377
    • Chemical Class:

      A sulfonamide that is the <element>N</element>-4-toluenesulfonyl (<element>N</element>-tosyl) derivative of <element>N</element>-(2,1,3-benzothiadiazol-5-yl)quinoxaline-2,3-diamine. A selective PI3K i nhibitor used in cancer treatment. ChEBI CHEBI:71957
    • Bio Activity:

      PI3K MedChem Express HY-11105
      PI3K inhibitor X is a derivative compound discovered by Exelixis Inc. MedChem Express http://www.medchemexpress.com/BIBF-1120-esylate.html, HY-11105
      PI3K inhibitor X is a derivative compound discovered by Exelixis Inc. But we cannot find more biological information. ;IC50 value:;Target: PI3KXL147, another PI3K inhibitor, now is in clinical status. They have similar chemical structure and may be have the same mechanism. For more information, you can refer to the two patents, WO 2012065057 and WO 2012006552. MedChem Express HY-11105
      PI3K/Akt/mTOR MedChem Express HY-11105
      PI3K/Akt/mTOR ; MedChem Express HY-11105
      PI3K/Akt/mTOR Signaling TargetMol T2377
      PI3K??/??/?? TargetMol T2377

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 638.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 340.2±34.3 °C
Index of Refraction: 1.772
Molar Refractivity: 121.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1153.66
ACD/KOC (pH 5.5): 5331.60
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 235.61
ACD/KOC (pH 7.4): 1088.88
Polar Surface Area: 146 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 91.2±3.0 dyne/cm
Molar Volume: 291.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-015  (Modified Grain method)
    Subcooled liquid VP: 1.8E-012 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):  0.107
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.186 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.202E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -15.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3549
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9982  (months      )
   Biowin4 (Primary Survey Model) :   3.0237  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6480
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8632
 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):  2.4E-010 Pa (1.8E-012 mm Hg)
  Log Koa (Koawin est  ): 18.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+004 
       Octanol/air (Koa) model:  2.29E+006 
   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 = 201.2243 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 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    :  5.708E+005
      Log Koc:  5.756 

 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 = 2.044 (BCF = 110.6)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.304E+014  hours   (5.433E+012 days)
    Half-Life from Model Lake : 1.422E+015  hours   (5.927E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       4.73e-005       1.28         1000       
   Water     9.1             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.912           1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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