3-{[1-(4-sulfamoylbutanoyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 585944
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H23N3O4S/c17-16(21)14-4-1-3-12(10-14)9-13-6-7-19(11-13)15(20)5-2-8-24(18,22)23/h1,3-4,10,13H,2,5-9,11H2,(H2,17,21)(H2,18,22,23)
• InChIKey: UPNDANDVTMCWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(4-sulfamoylbutanoyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(4-sulfamoylbutanoyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-({1-[4-(aminosulfonyl)butanoyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53921133
• LogD (pH = 7.4): -0.5392295
• Log P: -0.5392103
• Molar Refractivity: 91.1323 cm^3
• Polarizability: 35.59052 Å^3
• Polar Surface Area: 123.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.26
• LOG S: -2.87
• Polar Surface Area: 123.56 Å^2
• Rotatable Bonds: 7