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

• ChemBase ID: 533605
• Molecular Formular: C24H25N5O3S
• Molecular Mass: 463.552
• Monoisotopic Mass: 463.16781069
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCCc3ncccc3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C24H25N5O3S/c1-3-29-17(2)27-22-16-19(28-33(31,32)20-10-5-4-6-11-20)15-21(23(22)29)24(30)26-14-12-18-9-7-8-13-25-18/h4-11,13,15-16,28H,3,12,14H2,1-2H3,(H,26,30)
• InChIKey: WWTBDHCHCGZDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5780687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7392795
• LogD (pH = 7.4): 2.1347923
• Log P: 2.213351
• Molar Refractivity: 126.4947 cm^3
• Polarizability: 50.07856 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.16
• LOG S: -5.58
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 6