5-chloro-N'-[2-(trifluoromethyl)benzenesulfonyl]-1-benzofuran-2-carbohydrazide

• ChemBase编号: 5188
• 分子式: C16H10ClF3N2O4S
• 平均质量: 418.7748096
• 单一同位素质量: 418.00019015
• SMILES: FC(F)(F)c1ccccc1S(=O)(=O)NNC(=O)c1cc2c(o1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)cc(o2)C(=O)NNS(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)
• InChIKey: ZLQBZYKAQQWOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N'-[2-(trifluoromethyl)benzenesulfonyl]-1-benzofuran-2-carbohydrazide
• IUPAC传统名: 5-chloro-N'-[2-(trifluoromethyl)benzenesulfonyl]-1-benzofuran-2-carbohydrazide
• 别名: N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE

登记号

• PubChem SID: 99444015; 160968618
• PubChem CID: 6914573

理论计算性质

JChem

• Acid pKa: 4.635296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2647552
• LogD (pH = 7.4): 4.312416
• Log P: 3.4050193
• 摩尔折射率: 91.2494 cm^3
• 极化性: 35.58274 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.7
• LOG S: -4.44
• 溶解度: 1.52e-02 g/l

详细说明

DrugBank - DB07544

Drug information: experimental