1-(3-methanesulfonamidophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 541086
• Molecular Formular: C12H14N2O5S
• Molecular Mass: 298.31496
• Monoisotopic Mass: 298.06234256
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(NS(=O)(=O)C)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C12H14N2O5S/c1-20(18,19)13-9-3-2-4-10(6-9)14-7-8(12(16)17)5-11(14)15/h2-4,6,8,13H,5,7H2,1H3,(H,16,17)
• InChIKey: NWOFWZCQTODQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-methanesulfonamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-{3-[(methylsulfonyl)amino]phenyl}-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.53
• LOG S: -1.83
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 69.7013 cm^3
• Polarizability: 27.817911 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.4708161
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.965937
• LogD (pH = 7.4): -4.33326
• Log P: -0.9461836