2-fluoro-5-sulfamoyl-N-{[3-(trifluoromethoxy)phenyl]methyl}benzamide

• ChemBase编号: 588895
• 分子式: C15H12F4N2O4S
• 平均质量: 392.3253928
• 单一同位素质量: 392.04539075
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cc(OC(F)(F)F)ccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H12F4N2O4S/c16-13-5-4-11(26(20,23)24)7-12(13)14(22)21-8-9-2-1-3-10(6-9)25-15(17,18)19/h1-7H,8H2,(H,21,22)(H2,20,23,24)
• InChIKey: KTROSZBEGNBIOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-sulfamoyl-N-{[3-(trifluoromethoxy)phenyl]methyl}benzamide
• IUPAC传统名: 2-fluoro-5-sulfamoyl-N-{[3-(trifluoromethoxy)phenyl]methyl}benzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[3-(trifluoromethoxy)benzyl]benzamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.9518454
• LogD (pH = 7.4): 2.9491737
• Log P: 2.9518795
• 摩尔折射率: 80.0903 cm^3
• 极化性: 31.722845 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.55118
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 2.57
• LOG S: -4.25
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2