4-({1-[ethyl(methyl)sulfamoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 818747
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(N1CC(Cc2ccc(C(=O)O)cc2)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C15H22N2O4S/c1-3-16(2)22(20,21)17-9-8-13(11-17)10-12-4-6-14(7-5-12)15(18)19/h4-7,13H,3,8-11H2,1-2H3,(H,18,19)
• InChIKey: ADTFBXNOHVAXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[ethyl(methyl)sulfamoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-({1-[ethyl(methyl)sulfamoyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 4-[(1-{[ethyl(methyl)amino]sulfonyl}pyrrolidin-3-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0680013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17740902
• LogD (pH = 7.4): -1.851861
• Log P: 1.2669342
• Molar Refractivity: 85.1418 cm^3
• Polarizability: 33.529438 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.64
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4