4-(cyclopentylsulfamoyl)-N-(1H-imidazol-2-ylmethyl)benzamide

• ChemBase ID: 338252
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(NC1CCCC1)c1ccc(C(=O)NCc2ncc[nH]2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C16H20N4O3S/c21-16(19-11-15-17-9-10-18-15)12-5-7-14(8-6-12)24(22,23)20-13-3-1-2-4-13/h5-10,13,20H,1-4,11H2,(H,17,18)(H,19,21)
• InChIKey: QOKRXNHYQYZDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopentylsulfamoyl)-N-(1H-imidazol-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-(cyclopentylsulfamoyl)-N-(1H-imidazol-2-ylmethyl)benzamide
• Synonyms: 4-[(cyclopentylamino)sulfonyl]-N-(1H-imidazol-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.885842
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2778295
• LogD (pH = 7.4): 0.8848645
• Log P: 0.91114044
• Molar Refractivity: 90.3953 cm^3
• Polarizability: 35.21021 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.11
• LOG S: -2.69
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5