3-chloro-4-fluoro-N-(2-methanesulfonamidoethyl)-1-benzothiophene-2-carboxamide

• ChemBase编号: 675589
• 分子式: C12H12ClFN2O3S2
• 平均质量: 350.8166832
• 单一同位素质量: 349.99619015
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCNS(=O)(=O)C
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCCNS(=O)(=O)C
• InChI: InChI=1S/C12H12ClFN2O3S2/c1-21(18,19)16-6-5-15-12(17)11-10(13)9-7(14)3-2-4-8(9)20-11/h2-4,16H,5-6H2,1H3,(H,15,17)
• InChIKey: YLSSSJWMARLBCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.518749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3196743
• LogD (pH = 7.4): 1.3196453
• Log P: 1.3196746
• 摩尔折射率: 79.1731 cm^3
• 极化性: 31.935354 Å^3
• 极化表面积: 75.27 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: 2
• Log P: 2.21
• LOG S: -3.65
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4