N-[2-(dimethylsulfamoyl)ethyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 518615
• 分子式: C11H16FN3O5S2
• 平均质量: 353.3902432
• 单一同位素质量: 353.05154085
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C11H16FN3O5S2/c1-15(2)21(17,18)6-5-14-11(16)9-7-8(22(13,19)20)3-4-10(9)12/h3-4,7H,5-6H2,1-2H3,(H,14,16)(H2,13,19,20)
• InChIKey: ICIINGFTENHUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-{2-[(dimethylamino)sulfonyl]ethyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.551561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3109725
• LogD (pH = 7.4): -1.3136418
• Log P: -1.3109382
• 摩尔折射率: 78.4225 cm^3
• 极化性: 31.101059 Å^3
• 极化表面积: 126.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.62
• 极化表面积: 126.64 Å^2
• 可自由旋转的化学键: 5