N-methyl-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide

• ChemBase编号: 100406
• 分子式: C13H11F3N2O3S
• 平均质量: 332.2982496
• 单一同位素质量: 332.04424788
• SMILES: n1cccc(c1Oc1ccc(cc1)S(=O)(=O)NC)C(F)(F)F
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)Oc1ncccc1C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O3S/c1-17-22(19,20)10-6-4-9(5-7-10)21-12-11(13(14,15)16)3-2-8-18-12/h2-8,17H,1H3
• InChIKey: CTYYQRJDFJVQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonamide
• 别名: 2-[4-(N-Methylsulphamoyl)phenoxy]-3-(trifluoromethyl)pyridine; N-Methyl-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulphonamide

登记号

• PubChem SID: 162105330
• PubChem CID: 51342066

理论计算性质

• Acid pKa: 10.30588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5578527
• LogD (pH = 7.4): 2.5573957
• Log P: 2.5578735
• 摩尔折射率: 73.4837 cm^3
• 极化性: 28.140041 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