3-{[2-(dimethylsulfamoyl)ethyl]sulfamoyl}-N-(2-fluoroethyl)benzamide

• ChemBase编号: 577404
• 分子式: C13H20FN3O5S2
• 平均质量: 381.4434032
• 单一同位素质量: 381.08284098
• SMILES: S(=O)(=O)(CCNS(=O)(=O)c1cc(C(=O)NCCF)ccc1)N(C)C
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H20FN3O5S2/c1-17(2)23(19,20)9-8-16-24(21,22)12-5-3-4-11(10-12)13(18)15-7-6-14/h3-5,10,16H,6-9H2,1-2H3,(H,15,18)
• InChIKey: CIXLAGMHBQEVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylsulfamoyl)ethyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• IUPAC传统名: 3-{[2-(dimethylsulfamoyl)ethyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• 别名: 3-[({2-[(dimethylamino)sulfonyl]ethyl}amino)sulfonyl]-N-(2-fluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.879998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0289905
• LogD (pH = 7.4): -1.0302461
• Log P: -1.0289743
• 摩尔折射率: 87.703 cm^3
• 极化性: 34.7496 Å^3
• 极化表面积: 112.65 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.52
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 7