ChemSpider 2D Image | SULPIRIDE | C15H23N3O4S

SULPIRIDE

  • Molecular FormulaC15H23N3O4S
  • Average mass341.426 Da
  • Monoisotopic mass341.140930 Da
  • ChemSpider ID5162

More details:






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

(±)-5-(Aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide
(S)-(-)-Sulpiride
15676-16-1 [RN]
2359
239-753-7 [EINECS]
5-(aminosulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide
7MNE9M8287
Benzamide, 5-(aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy- [ACD/Index Name]
Levosulpiride [INN] [Wiki]
N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-methoxy-5-sulfamoylbenzamid [German] [ACD/IUPAC Name]
More...

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

CHEBI:32168 [DBID]
AIDS001612 [DBID]
AIDS-001612 [DBID]
BRN 0494008 [DBID]
CCRIS 4248 [DBID]
D01226 [DBID]
DivK1c_000278 [DBID]
EU-0001755 [DBID]
EU-0101050 [DBID]
KBio1_000278 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      N05AL01 Wikidata Q422418
    • Target Organs:

      Dopamine Receptor antagonist TargetMol T1211, T1201
    • Chemical Class:

      A member of the class of benzamides obtained from formal condensation between the carboxy group of 2-methoxy-5-sulfamoylbenzoic acid and the primary amino group of (1-ethylpyrrolidin-2-yl)methylamine. ChEBI CHEBI:32168
    • Bio Activity:

      . Zerenex Molecular [ZBioX-0585]
      7-TM Receptors Tocris Bioscience 894
      Dopamine Receptor MedChem Express HY-B1019
      Dopamine receptor TargetMol T1211, T1201
      Dopamine Receptors Tocris Bioscience 894
      GPCR/G protein MedChem Express HY-B1019
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-B1019
      Neuroscience TargetMol T1211, T1201
      Non-selective Dopamine Tocris Bioscience 894
      Standard D2-like dopamine receptor antagonist. (S)-(-)-Sulpiride (Cat. No. 0895) also available. Tocris Bioscience 0894, 894
      Standard D2-like dopamine receptor antagonist. S-enantiomer also available. Tocris Bioscience 894
      Standard selective D2-like antagonist Tocris Bioscience 0894, 894
      Sulpiride is a D2 receptor a antagonist, an atypical antipsychotic drug of the benzamide class, used mainly in the treatment of psychosis associated with schizophrenia and major depressive disorder, a nd sometimes used in low dosage to treat anxiety and mild depression. MedChem Express http://www.medchemexpress.com/Chloralose.html
      Sulpiride is a D2 receptor a antagonist, an atypical antipsychotic drug of the benzamide class, used mainly in the treatment of psychosis associated with schizophrenia and major depressive disorder, and sometimes used in low dosage to treat anxiety and mild depression. MedChem Express HY-B1019
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.552
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -2.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 276.1±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) =  0.65
    Log Kow (Exper. database match) =  0.57
       Exper. Ref:  Hoegberg,T et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    MP  (exp database):  178 dec deg C
    Subcooled liquid VP: 4.78E-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):  2275
       log Kow used: 0.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.429E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (exp database)
  Log Kaw used:  -15.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7218
   Biowin2 (Non-Linear Model)     :   0.7062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0775  (months      )
   Biowin4 (Primary Survey Model) :   3.3497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1294
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3427
 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):  6.37E-007 Pa (4.78E-009 mm Hg)
  Log Koa (Koawin est  ): 15.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71 
       Octanol/air (Koa) model:  1.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.2000 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1443
      Log Koc:  3.159 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (expkow database)

 Volatilization from Water:
    Henry LC:  1.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.071E+013  hours   (2.946E+012 days)
    Half-Life from Model Lake : 7.714E+014  hours   (3.214E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.29e-008       2.21         1000       
   Water     46.9            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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