5-benzenesulfonamido-1-ethyl-N,2-dimethyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 342914
• Molecular Formular: C23H24N4O3S2
• Molecular Mass: 468.59166
• Monoisotopic Mass: 468.12898265
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)N(Cc3cscc3)C)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C23H24N4O3S2/c1-4-27-16(2)24-21-13-18(25-32(29,30)19-8-6-5-7-9-19)12-20(22(21)27)23(28)26(3)14-17-10-11-31-15-17/h5-13,15,25H,4,14H2,1-3H3
• InChIKey: AIBYEZPUPNWDOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5764256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6996255
• LogD (pH = 7.4): 3.0393844
• Log P: 3.1198897
• Molar Refractivity: 126.4769 cm^3
• Polarizability: 49.630596 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.1
• LOG S: -4.95
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5