4-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 647914
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: c1(nc2c(n1C)cccc2)c1n(ccn1)Cc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: Cn1c2ccccc2nc1c1nccn1Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H17N5O2S/c1-22-16-5-3-2-4-15(16)21-18(22)17-20-10-11-23(17)12-13-6-8-14(9-7-13)26(19,24)25/h2-11H,12H2,1H3,(H2,19,24,25)
• InChIKey: CMVQPPFLLWKESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[2-(1-methyl-1,3-benzodiazol-2-yl)imidazol-1-yl]methyl}benzenesulfonamide
• Synonyms: 4-{[2-(1-methyl-1H-benzimidazol-2-yl)-1H-imidazol-1-yl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.378658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2571516
• LogD (pH = 7.4): 2.319922
• Log P: 2.3212051
• Molar Refractivity: 119.5542 cm^3
• Polarizability: 39.438282 Å^3
• Polar Surface Area: 95.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.78
• Polar Surface Area: 95.8 Å^2
• Rotatable Bonds: 4