N-cyclopropyl-3-({2-[(trifluoromethyl)sulfanyl]ethyl}sulfamoyl)benzamide

• ChemBase编号: 398412
• 分子式: C13H15F3N2O3S2
• 平均质量: 368.3950096
• 单一同位素质量: 368.04761901
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)NCCSC(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCSC(F)(F)F)NC1CC1
• InChI: InChI=1S/C13H15F3N2O3S2/c14-13(15,16)22-7-6-17-23(20,21)11-3-1-2-9(8-11)12(19)18-10-4-5-10/h1-3,8,10,17H,4-7H2,(H,18,19)
• InChIKey: AJHGXRQEZSCRQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({2-[(trifluoromethyl)sulfanyl]ethyl}sulfamoyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-({2-[(trifluoromethyl)sulfanyl]ethyl}sulfamoyl)benzamide
• 别名: N-cyclopropyl-3-[({2-[(trifluoromethyl)thio]ethyl}amino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.281402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.475648
• LogD (pH = 7.4): 2.4706926
• Log P: 2.4757118
• 摩尔折射率: 81.6514 cm^3
• 极化性: 31.350208 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.49
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7