ChemSpider 2D Image | Sonepiprazole | C21H27N3O3S

Sonepiprazole

  • Molecular FormulaC21H27N3O3S
  • Average mass401.522 Da
  • Monoisotopic mass401.177307 Da
  • ChemSpider ID117441

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

170858-33-0 [RN]
4-(4-{2-[(1S)-3,4-Dihydro-1H-isochromen-1-yl]ethyl}-1-piperazinyl)benzenesulfonamide [ACD/IUPAC Name]
4-(4-{2-[(1S)-3,4-Dihydro-1H-isochromén-1-yl]éthyl}-1-pipérazinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-(4-{2-[(1S)-3,4-Dihydro-1H-isochromen-1-yl]ethyl}-1-piperazinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-(4-{2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl}piperazin-1-yl)benzenesulfonamide
4-[4-[2-[(1S)-Isochroman-1-yl]ethyl]piperazin-1-yl]benzenesulfonamide hydrate
Benzenesulfonamide, 4-(4-(2-(3,4-dihydro-1H-2-benzopyran-1-yl)ethyl)-1-piperazinyl)-, (S)-
Benzenesulfonamide, 4-[4-[2-[(1S)-3,4-dihydro-1H-2-benzopyran-1-yl]ethyl]-1-piperazinyl]- [ACD/Index Name]
MFCD05662325 [MDL number]
O609V24217
More...

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

7799 [DBID]
U-101387 [DBID]
U 101387 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 4185

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4185
      D4 Receptors Tocris Bioscience 4185
      Dopamine Receptors Tocris Bioscience 4185
      Selective D4 receptor antagonist Tocris Bioscience 4185
      Selective, high affinity antagonist for the rat and human dopamine D4 receptor (Ki = 10 nM). Exhibits low affinity at other monoamine receptors (Ki > 2000 nM). Induces c-fos gene expression in medial prefrontal cortex in a similar manner to clozapine (Cat. No. 0444). Brain penetrant and orally available. Tocris Bioscience 4185
      Selective, high affinity antagonist for the rat and human dopamine D4 receptor (Ki = 10 nM). Exhibits low affinity at other monoamine receptors (Ki > 2000 nM). Induces c-fos gene expression in medial prefrontal cortex in a similar manner to clozapine (Cat. No. 0444). Brain penetrant and orally available. Tocris Bioscience 4185

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 613.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.1±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 111.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 18.06
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 23.97
ACD/KOC (pH 7.4): 315.79
Polar Surface Area: 84 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 322.6±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-011  (Modified Grain method)
    Subcooled liquid VP: 2.41E-009 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):  262.5
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  498.55 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.878E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -13.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1468
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7187  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6142  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4528
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9711
 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):  3.21E-007 Pa (2.41E-009 mm Hg)
  Log Koa (Koawin est  ): 15.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34 
       Octanol/air (Koa) model:  1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.8291 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.744E+004
      Log Koc:  4.241 

 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 = 1.162 (BCF = 14.53)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.425E+011  hours   (3.094E+010 days)
    Half-Life from Model Lake :   8.1E+012  hours   (3.375E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       2.77e-006       1.4          1000       
   Water     13.6            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 4.4e+003 hr

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