3-[2-(dimethylsulfamoyl)ethyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 424599
• 分子式: C12H16F3N3O3S2
• 平均质量: 371.3989496
• 单一同位素质量: 371.05851805
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)SC(F)(F)F)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H16F3N3O3S2/c1-18(2)23(20,21)7-6-16-11(19)17-9-4-3-5-10(8-9)22-12(13,14)15/h3-5,8H,6-7H2,1-2H3,(H2,16,17,19)
• InChIKey: VYYIULMPDYAJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylsulfamoyl)ethyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-[2-(dimethylsulfamoyl)ethyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N,N-dimethyl-2-{[({3-[(trifluoromethyl)thio]phenyl}amino)carbonyl]amino}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.266926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9625798
• LogD (pH = 7.4): 1.9625793
• Log P: 1.9625798
• 摩尔折射率: 83.495 cm^3
• 极化性: 31.593016 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6