N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}ethyl)-2,6-difluorobenzene-1-sulfonamide

• ChemBase编号: 279199
• 分子式: C14H10ClF5N2O3S
• 平均质量: 416.750816
• 单一同位素质量: 416.00208197
• SMILES: S(=O)(=O)(c1c(F)cccc1F)NCCOc1ncc(C(F)(F)F)cc1Cl
• Canonical SMILES: Clc1cc(cnc1OCCNS(=O)(=O)c1c(F)cccc1F)C(F)(F)F
• InChI: InChI=1S/C14H10ClF5N2O3S/c15-9-6-8(14(18,19)20)7-21-13(9)25-5-4-22-26(23,24)12-10(16)2-1-3-11(12)17/h1-3,6-7,22H,4-5H2
• InChIKey: INIRJYPYISKMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}ethyl)-2,6-difluorobenzene-1-sulfonamide
• IUPAC传统名: N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}ethyl)-2,6-difluorobenzenesulfonamide
• 别名: N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}ethyl)-2,6-difluorobenzene-1-sulfonamide

登记号

• MDL号: MFCD11501694
• PubChem SID: 164335109
• PubChem CID: 30689212

理论计算性质

• Acid pKa: 7.301332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.585056
• LogD (pH = 7.4): 3.296019
• Log P: 3.5910845
• 摩尔折射率: 83.0327 cm^3
• 极化性: 31.665594 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 110 - 112°C
• 疏水性(logP): 4.477

产品相关信息

• 纯度: 95%