2-[1-(pyridine-3-sulfonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 374950
• Molecular Formular: C16H16N2O4S
• Molecular Mass: 332.37424
• Monoisotopic Mass: 332.083078
• SMILES: S(=O)(=O)(N1CC(c2c(C(=O)O)cccc2)CC1)c1cnccc1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C16H16N2O4S/c19-16(20)15-6-2-1-5-14(15)12-7-9-18(11-12)23(21,22)13-4-3-8-17-10-13/h1-6,8,10,12H,7,9,11H2,(H,19,20)
• InChIKey: ACEWYCIWZZURJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(pyridine-3-sulfonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(pyridine-3-sulfonyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-[1-(3-pyridinylsulfonyl)-3-pyrrolidinyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.878899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2555705
• LogD (pH = 7.4): -1.8535812
• Log P: 1.3711134
• Molar Refractivity: 85.2162 cm^3
• Polarizability: 33.305218 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -3.37
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3