methyl 2-{1-[(3-methanesulfonamidophenyl)carbamoyl]pyrrolidin-3-yl}acetate

• ChemBase ID: 416253
• Molecular Formular: C15H21N3O5S
• Molecular Mass: 355.40934
• Monoisotopic Mass: 355.12019179
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CC(CC(=O)OC)CC2)ccc1)C
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C15H21N3O5S/c1-23-14(19)8-11-6-7-18(10-11)15(20)16-12-4-3-5-13(9-12)17-24(2,21)22/h3-5,9,11,17H,6-8,10H2,1-2H3,(H,16,20)
• InChIKey: QUWHEZSMLOKKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[(3-methanesulfonamidophenyl)carbamoyl]pyrrolidin-3-yl}acetate
• IUPAC Traditional name: methyl 2-{1-[(3-methanesulfonamidophenyl)carbamoyl]pyrrolidin-3-yl}acetate
• Synonyms: methyl {1-[({3-[(methylsulfonyl)amino]phenyl}amino)carbonyl]pyrrolidin-3-yl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.481781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2611469
• LogD (pH = 7.4): -0.26427948
• Log P: -0.2611068
• Molar Refractivity: 89.1224 cm^3
• Polarizability: 34.68872 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -2.2
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5