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

• ChemBase ID: 359864
• Molecular Formular: C25H26N4O3S
• Molecular Mass: 462.56394
• Monoisotopic Mass: 462.17256171
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCCc3ccccc3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H26N4O3S/c1-3-29-18(2)27-23-17-20(28-33(31,32)21-12-8-5-9-13-21)16-22(24(23)29)25(30)26-15-14-19-10-6-4-7-11-19/h4-13,16-17,28H,3,14-15H2,1-2H3,(H,26,30)
• InChIKey: YDTSWIVHMPSZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5776677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.971092
• LogD (pH = 7.4): 3.3232245
• Log P: 3.4026637
• Molar Refractivity: 129.2294 cm^3
• Polarizability: 50.97857 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.66
• LOG S: -5.99
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6