3-chloro-N-[2-(dimethylsulfamoyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide

• ChemBase编号: 658753
• 分子式: C13H14ClFN2O3S2
• 平均质量: 364.8432632
• 单一同位素质量: 364.01184022
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H14ClFN2O3S2/c1-17(2)22(19,20)7-6-16-13(18)12-11(14)10-8(15)4-3-5-9(10)21-12/h3-5H,6-7H2,1-2H3,(H,16,18)
• InChIKey: PSAHCSTZCSGWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylsulfamoyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylsulfamoyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-N-{2-[(dimethylamino)sulfonyl]ethyl}-4-fluoro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.388831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6955398
• LogD (pH = 7.4): 1.6955395
• Log P: 1.69554
• 摩尔折射率: 84.1936 cm^3
• 极化性: 33.75547 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.41
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4