5-ethanesulfonamido-1-methyl-2-phenyl-N-[2-(pyridin-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 323183
• Molecular Formular: C24H25N5O3S
• Molecular Mass: 463.552
• Monoisotopic Mass: 463.16781069
• SMILES: n1(c(nc2c1c(C(=O)NCCc1ccncc1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1ccncc1)C)c1ccccc1
• InChI: InChI=1S/C24H25N5O3S/c1-3-33(31,32)28-19-15-20(24(30)26-14-11-17-9-12-25-13-10-17)22-21(16-19)27-23(29(22)2)18-7-5-4-6-8-18/h4-10,12-13,15-16,28H,3,11,14H2,1-2H3,(H,26,30)
• InChIKey: UQVAJKXTJTWWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethanesulfonamido-1-methyl-2-phenyl-N-[2-(pyridin-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-ethanesulfonamido-3-methyl-2-phenyl-N-[2-(pyridin-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(ethylsulfonyl)amino]-1-methyl-2-phenyl-N-[2-(4-pyridinyl)ethyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.467235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0539923
• LogD (pH = 7.4): 2.2249568
• Log P: 2.2598648
• Molar Refractivity: 137.7082 cm^3
• Polarizability: 50.86658 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.36
• LOG S: -5.73
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 6