3-{[1-(2-methoxybenzenesulfonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 671352
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S(=O)(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1S(=O)(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H22N2O4S/c1-25-17-7-2-3-8-18(17)26(23,24)21-10-9-15(13-21)11-14-5-4-6-16(12-14)19(20)22/h2-8,12,15H,9-11,13H2,1H3,(H2,20,22)
• InChIKey: SJHSDVZSWGGQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-methoxybenzenesulfonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(2-methoxybenzenesulfonyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-({1-[(2-methoxyphenyl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.491275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0687401
• LogD (pH = 7.4): 2.0687406
• Log P: 2.0687406
• Molar Refractivity: 100.2595 cm^3
• Polarizability: 39.04252 Å^3
• Polar Surface Area: 89.7 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.89
• Polar Surface Area: 89.7 Å^2