2-fluoro-5-sulfamoyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide

• ChemBase编号: 704424
• 分子式: C16H17FN2O3S2
• 平均质量: 368.4461832
• 单一同位素质量: 368.06646263
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c3c(sc2)CCCC3)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H17FN2O3S2/c17-14-6-5-11(24(18,21)22)7-13(14)16(20)19-8-10-9-23-15-4-2-1-3-12(10)15/h5-7,9H,1-4,8H2,(H,19,20)(H2,18,21,22)
• InChIKey: IOGJFELLQFNZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-sulfamoyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide
• IUPAC传统名: 2-fluoro-5-sulfamoyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.551112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8858693
• LogD (pH = 7.4): 2.8831973
• Log P: 2.8859036
• 摩尔折射率: 91.5461 cm^3
• 极化性: 34.79352 Å^3
• 极化表面积: 89.26 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: 2.98
• LOG S: -4.43
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 4