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

• ChemBase ID: 431737
• Molecular Formular: C21H26N4O4S
• Molecular Mass: 430.52054
• Monoisotopic Mass: 430.16747633
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCC(O)CC)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCC(CNC(=O)c1cc(cc2c1n(CC)c(n2)C)NS(=O)(=O)c1ccccc1)O
• InChI: InChI=1S/C21H26N4O4S/c1-4-16(26)13-22-21(27)18-11-15(12-19-20(18)25(5-2)14(3)23-19)24-30(28,29)17-9-7-6-8-10-17/h6-12,16,24,26H,4-5,13H2,1-3H3,(H,22,27)
• InChIKey: UGPJLHOLTGKYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.577584
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2080529
• LogD (pH = 7.4): 1.5591538
• Log P: 1.6386805
• Molar Refractivity: 115.0969 cm^3
• Polarizability: 45.696426 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.84
• LOG S: -4.42
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 5