5-benzenesulfonamido-N-[(2,3-difluorophenyl)methyl]-1-ethyl-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 432029
• Molecular Formular: C24H22F2N4O3S
• Molecular Mass: 484.5182864
• Monoisotopic Mass: 484.13806802
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCc3c(c(F)ccc3)F)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C24H22F2N4O3S/c1-3-30-15(2)28-21-13-17(29-34(32,33)18-9-5-4-6-10-18)12-19(23(21)30)24(31)27-14-16-8-7-11-20(25)22(16)26/h4-13,29H,3,14H2,1-2H3,(H,27,31)
• InChIKey: ARIYUGDCJPRODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzenesulfonamido-N-[(2,3-difluorophenyl)methyl]-1-ethyl-2-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzenesulfonamido-N-[(2,3-difluorophenyl)methyl]-3-ethyl-2-methyl-1,3-benzodiazole-4-carboxamide
• Synonyms: N-(2,3-difluorobenzyl)-1-ethyl-2-methyl-5-[(phenylsulfonyl)amino]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.577464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9703076
• LogD (pH = 7.4): 3.3201146
• Log P: 3.3997526
• Molar Refractivity: 124.9072 cm^3
• Polarizability: 48.492664 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.75
• LOG S: -6.84
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 5