methyl 3-(ethanesulfonamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate

• ChemBase编号: 377253
• 分子式: C18H19F3N2O6S2
• 平均质量: 480.4784696
• 单一同位素质量: 480.063663
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNS(=O)(=O)CC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(CNS(=O)(=O)CC)cc(c1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O6S2/c1-3-30(25,26)22-11-12-7-13(17(24)29-2)9-15(8-12)23-31(27,28)16-6-4-5-14(10-16)18(19,20)21/h4-10,22-23H,3,11H2,1-2H3
• InChIKey: RMNDIYCOSIUBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(ethanesulfonamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-(ethanesulfonamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-{[(ethylsulfonyl)amino]methyl}-5-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 7.59547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.287813
• LogD (pH = 7.4): 2.107123
• Log P: 2.2908876
• 摩尔折射率: 107.2798 cm^3
• 极化性: 41.79606 Å^3
• 极化表面积: 118.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.87
• 极化表面积: 118.64 Å^2
• 可自由旋转的化学键: 5