4-[(2,2-difluoroethyl)sulfamoyl]-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase编号: 465767
• 分子式: C13H18F2N2O3S2
• 平均质量: 352.4204264
• 单一同位素质量: 352.07269089
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)NCCCSC)cc1
• Canonical SMILES: CSCCCNC(=O)c1ccc(cc1)S(=O)(=O)NCC(F)F
• InChI: InChI=1S/C13H18F2N2O3S2/c1-21-8-2-7-16-13(18)10-3-5-11(6-4-10)22(19,20)17-9-12(14)15/h3-6,12,17H,2,7-9H2,1H3,(H,16,18)
• InChIKey: MOMMDJMIOPHKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2-difluoroethyl)sulfamoyl]-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC传统名: 4-[(2,2-difluoroethyl)sulfamoyl]-N-[3-(methylsulfanyl)propyl]benzamide
• 别名: 4-{[(2,2-difluoroethyl)amino]sulfonyl}-N-[3-(methylthio)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.881359
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3516811
• LogD (pH = 7.4): 1.3393685
• Log P: 1.3518411
• 摩尔折射率: 83.4854 cm^3
• 极化性: 32.1482 Å^3
• 极化表面积: 75.27 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.24
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7