N-methyl-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide

• ChemBase编号: 100408
• 分子式: C13H11F3N2O3S
• 平均质量: 332.2982496
• 单一同位素质量: 332.04424788
• SMILES: n1c(cccc1Oc1ccc(cc1)S(=O)(=O)NC)C(F)(F)F
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)Oc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O3S/c1-17-22(19,20)10-7-5-9(6-8-10)21-12-4-2-3-11(18-12)13(14,15)16/h2-8,17H,1H3
• InChIKey: CGNNCTDFFFBXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonamide
• 别名: 2-[4-(N-Methylsulphamoyl)phenoxy]-6-(trifluoromethyl)pyridine; N-Methyl-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulphonamide

登记号

• PubChem SID: 162105332
• PubChem CID: 51342068

理论计算性质

• Acid pKa: 10.310686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9437177
• LogD (pH = 7.4): 2.9432514
• Log P: 2.9437237
• 摩尔折射率: 73.1117 cm^3
• 极化性: 28.142801 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant