N,N-dimethyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide

• ChemBase编号: 100404
• 分子式: C14H13F3N2O3S
• 平均质量: 346.3248296
• 单一同位素质量: 346.05989795
• SMILES: n1cc(ccc1Oc1ccc(cc1)S(=O)(=O)N(C)C)C(F)(F)F
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C14H13F3N2O3S/c1-19(2)23(20,21)12-6-4-11(5-7-12)22-13-8-3-10(9-18-13)14(15,16)17/h3-9H,1-2H3
• InChIKey: XRDOEMCHXQFLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonamide
• 别名: 2-[4-(N,N-Dimethylsulphamoyl)phenoxy]-5-(trifluoromethyl)pyridine; N,N-Dimethyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulphonamide

登记号

• PubChem SID: 162105329
• PubChem CID: 51342064

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7815413
• LogD (pH = 7.4): 2.7815495
• Log P: 2.7815495
• 摩尔折射率: 78.3804 cm^3
• 极化性: 29.945053 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