1-[3-(methylsulfamoyl)phenyl]-3-(2,2,2-trifluoroethyl)urea

• ChemBase编号: 421339
• 分子式: C10H12F3N3O3S
• 平均质量: 311.2807896
• 单一同位素质量: 311.05514692
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCC(F)(F)F)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)NCC(F)(F)F
• InChI: InChI=1S/C10H12F3N3O3S/c1-14-20(18,19)8-4-2-3-7(5-8)16-9(17)15-6-10(11,12)13/h2-5,14H,6H2,1H3,(H2,15,16,17)
• InChIKey: QHIUFYWSHMVHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methylsulfamoyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
• IUPAC传统名: 1-[3-(methylsulfamoyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
• 别名: N-methyl-3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.032757
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8858785
• LogD (pH = 7.4): 0.88499457
• Log P: 0.88588977
• 摩尔折射率: 66.9991 cm^3
• 极化性: 24.925152 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.26
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4