1-benzyl-5-methanesulfonamido-2-methyl-N-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 430608
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: n1(c2c(C(=O)NCC(C)C)cc(NS(=O)(=O)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)c1cc(cc2c1n(Cc1ccccc1)c(n2)C)NS(=O)(=O)C)C
• InChI: InChI=1S/C21H26N4O3S/c1-14(2)12-22-21(26)18-10-17(24-29(4,27)28)11-19-20(18)25(15(3)23-19)13-16-8-6-5-7-9-16/h5-11,14,24H,12-13H2,1-4H3,(H,22,26)
• InChIKey: NQQOINCRPCVJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methanesulfonamido-2-methyl-N-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-benzyl-6-methanesulfonamido-2-methyl-N-(2-methylpropyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 1-benzyl-N-isobutyl-2-methyl-5-[(methylsulfonyl)amino]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.207628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4673828
• LogD (pH = 7.4): 1.9415715
• Log P: 2.0224767
• Molar Refractivity: 113.321 cm^3
• Polarizability: 45.105217 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: 3.63
• LOG S: -5.94
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 5