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

• ChemBase ID: 334526
• Molecular Formular: C21H24N4O4S
• Molecular Mass: 428.50466
• Monoisotopic Mass: 428.15182627
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NC3CCOC3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NC1COCC1
• InChI: InChI=1S/C21H24N4O4S/c1-3-25-14(2)22-19-12-16(24-30(27,28)17-7-5-4-6-8-17)11-18(20(19)25)21(26)23-15-9-10-29-13-15/h4-8,11-12,15,24H,3,9-10,13H2,1-2H3,(H,23,26)
• InChIKey: XYJDVXSXUUXTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5774302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8621093
• LogD (pH = 7.4): 1.211492
• Log P: 1.2911658
• Molar Refractivity: 113.4719 cm^3
• Polarizability: 45.044643 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.58
• LOG S: -4.19
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 4