5-ethanesulfonamido-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-2-phenyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 385946
• Molecular Formular: C22H24N6O3S
• Molecular Mass: 452.52936
• Monoisotopic Mass: 452.16305966
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1ncc[nH]1)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1ncc[nH]1)C)C)c1ccccc1
• InChI: InChI=1S/C22H24N6O3S/c1-4-32(30,31)26-16-12-17(22(29)27(2)14-19-23-10-11-24-19)20-18(13-16)25-21(28(20)3)15-8-6-5-7-9-15/h5-13,26H,4,14H2,1-3H3,(H,23,24)
• InChIKey: ROJSTNGAIVNQCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethanesulfonamido-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-2-phenyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-ethanesulfonamido-N-(1H-imidazol-2-ylmethyl)-N,3-dimethyl-2-phenyl-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(ethylsulfonyl)amino]-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-2-phenyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.464472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.65132064
• LogD (pH = 7.4): 1.3091011
• Log P: 1.3672487
• Molar Refractivity: 132.2886 cm^3
• Polarizability: 48.58046 Å^3
• Polar Surface Area: 112.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.26
• LOG S: -4.87
• Polar Surface Area: 112.98 Å^2
• Rotatable Bonds: 5