N-(2,2-difluoroethyl)-4-{[2-(1H-pyrrol-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 653715
• 分子式: C15H17F2N3O3S
• 平均质量: 357.3755864
• 单一同位素质量: 357.09586886
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC(F)F)cc1)NCCn1cccc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCCn1cccc1)F
• InChI: InChI=1S/C15H17F2N3O3S/c16-14(17)11-18-15(21)12-3-5-13(6-4-12)24(22,23)19-7-10-20-8-1-2-9-20/h1-6,8-9,14,19H,7,10-11H2,(H,18,21)
• InChIKey: HXSSVVJGKCZSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-4-{[2-(1H-pyrrol-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2,2-difluoroethyl)-4-{[2-(pyrrol-1-yl)ethyl]sulfamoyl}benzamide
• 别名: N-(2,2-difluoroethyl)-4-({[2-(1H-pyrrol-1-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.892566
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4488702
• LogD (pH = 7.4): 1.4476503
• Log P: 1.4488858
• 摩尔折射率: 85.3926 cm^3
• 极化性: 32.692745 Å^3
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.3
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6