N-(5-methanesulfonamido-2-methylphenyl)-2-phenylpyrrolidine-1-carboxamide

• ChemBase ID: 610729
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: C(=O)(N1C(c2ccccc2)CCC1)Nc1cc(NS(=O)(=O)C)ccc1C
• Canonical SMILES: O=C(N1CCCC1c1ccccc1)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C19H23N3O3S/c1-14-10-11-16(21-26(2,24)25)13-17(14)20-19(23)22-12-6-9-18(22)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,21H,6,9,12H2,1-2H3,(H,20,23)
• InChIKey: MWQXKFHNQNFLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methanesulfonamido-2-methylphenyl)-2-phenylpyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(5-methanesulfonamido-2-methylphenyl)-2-phenylpyrrolidine-1-carboxamide
• Synonyms: N-{2-methyl-5-[(methylsulfonyl)amino]phenyl}-2-phenylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.025883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4013495
• LogD (pH = 7.4): 2.4004517
• Log P: 2.401361
• Molar Refractivity: 102.9393 cm^3
• Polarizability: 39.64678 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -4.2
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3