N-{[4-(1H-1,3-benzodiazol-6-yl)phenyl]methyl}methanesulfonamide

• ChemBase ID: 652947
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: S(=O)(=O)(NCc1ccc(c2cc3[nH]cnc3cc2)cc1)C
• Canonical SMILES: CS(=O)(=O)NCc1ccc(cc1)c1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C15H15N3O2S/c1-21(19,20)18-9-11-2-4-12(5-3-11)13-6-7-14-15(8-13)17-10-16-14/h2-8,10,18H,9H2,1H3,(H,16,17)
• InChIKey: ZOUYRWXYSUPLQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(1H-1,3-benzodiazol-6-yl)phenyl]methyl}methanesulfonamide
• IUPAC Traditional name: N-{[4-(3H-1,3-benzodiazol-5-yl)phenyl]methyl}methanesulfonamide
• Synonyms: N-[4-(1H-benzimidazol-6-yl)benzyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.277175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9689427
• LogD (pH = 7.4): 1.3372586
• Log P: 1.3463832
• Molar Refractivity: 81.6229 cm^3
• Polarizability: 34.598057 Å^3
• Polar Surface Area: 74.85 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: 1.75
• LOG S: -2.89
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 3