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

• ChemBase编号: 100396
• 分子式: C14H13F3N2O3S
• 平均质量: 346.3248296
• 单一同位素质量: 346.05989795
• SMILES: n1cccc(c1Oc1ccc(cc1)S(=O)(=O)N(C)C)C(F)(F)F
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)Oc1ncccc1C(F)(F)F)C
• InChI: InChI=1S/C14H13F3N2O3S/c1-19(2)23(20,21)11-7-5-10(6-8-11)22-13-12(14(15,16)17)4-3-9-18-13/h3-9H,1-2H3
• InChIKey: XGTVEDZJQLCNQL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162105337
• PubChem CID: 51342062

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.781535
• LogD (pH = 7.4): 2.7815492
• Log P: 2.7815495
• 摩尔折射率: 78.3804 cm^3
• 极化性: 29.945496 Å^3
• 极化表面积: 59.5 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