2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(diethylsulfamoyl)benzamide

• ChemBase ID: 4624
• Molecular Formular: C19H20ClN3O3S2
• Molecular Mass: 437.9634
• Monoisotopic Mass: 437.0634612
• SMILES: C1c2c(CC1)sc(c2C#N)NC(=O)c1cc(ccc1Cl)S(=O)(=O)N(CC)CC
• Canonical SMILES: N#Cc1c(NC(=O)c2cc(ccc2Cl)S(=O)(=O)N(CC)CC)sc2c1CCC2
• InChI: InChI=1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)
• InChIKey: MZCDQILVXXIMEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(diethylsulfamoyl)benzamide
• IUPAC Traditional name: 2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(diethylsulfamoyl)benzamide
• Synonyms: 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE

Database IDs

• PubChem SID: 99443441; 160968056
• PubChem CID: 1117937

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.710024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.376297
• LogD (pH = 7.4): 4.2161894
• Log P: 4.3788333
• Molar Refractivity: 112.6514 cm^3
• Polarizability: 42.69744 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -4.87
• Solubility (Water): 5.87e-03 g/l

DETAILS

DrugBank - DB06970

Drug information: experimental