N-benzyl-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-sulfonamide

• ChemBase ID: 512106
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(S(=O)(=O)NCc2ccccc2)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-14-7-5-10-16-18(14)22-19(21-16)17-11-6-12-23(17)26(24,25)20-13-15-8-3-2-4-9-15/h2-5,7-10,17,20H,6,11-13H2,1H3,(H,21,22)
• InChIKey: XIUBKHRMZRQKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-sulfonamide
• IUPAC Traditional name: N-benzyl-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-sulfonamide
• Synonyms: N-benzyl-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.628951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.426061
• LogD (pH = 7.4): 2.6159236
• Log P: 2.6192703
• Molar Refractivity: 101.3219 cm^3
• Polarizability: 41.31381 Å^3
• Polar Surface Area: 78.09 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: 2.14
• LOG S: -3.73
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3