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

• ChemBase ID: 511055
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: S(=O)(=O)(N1CC(c2nc3c([nH]2)cccc3C)CCC1)NCc1ccccc1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C20H24N4O2S/c1-15-7-5-11-18-19(15)23-20(22-18)17-10-6-12-24(14-17)27(25,26)21-13-16-8-3-2-4-9-16/h2-5,7-9,11,17,21H,6,10,12-14H2,1H3,(H,22,23)
• InChIKey: HNWFGIAFMVDHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.8602495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4111922
• LogD (pH = 7.4): 2.7456286
• Log P: 2.7525513
• Molar Refractivity: 106.1789 cm^3
• Polarizability: 43.158287 Å^3
• Polar Surface Area: 78.09 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -4.28
• Polar Surface Area: 78.09 Å^2