5-[2-(tert-butylsulfamoyl)phenyl]-N,N-dimethylthiophene-2-carboxamide

• ChemBase编号: 820711
• 分子式: C17H22N2O3S2
• 平均质量: 366.49818
• 单一同位素质量: 366.10718457
• SMILES: S(=O)(=O)(c1c(c2sc(C(=O)N(C)C)cc2)cccc1)NC(C)(C)C
• Canonical SMILES: O=C(c1ccc(s1)c1ccccc1S(=O)(=O)NC(C)(C)C)N(C)C
• InChI: InChI=1S/C17H22N2O3S2/c1-17(2,3)18-24(21,22)15-9-7-6-8-12(15)13-10-11-14(23-13)16(20)19(4)5/h6-11,18H,1-5H3
• InChIKey: CDDDLAVINWIDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(tert-butylsulfamoyl)phenyl]-N,N-dimethylthiophene-2-carboxamide
• IUPAC传统名: 5-[2-(tert-butylsulfamoyl)phenyl]-N,N-dimethylthiophene-2-carboxamide
• 别名: 5-{2-[(tert-butylamino)sulfonyl]phenyl}-N,N-dimethylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.77915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7116973
• LogD (pH = 7.4): 2.7101142
• Log P: 2.7117176
• 摩尔折射率: 97.6002 cm^3
• 极化性: 39.114914 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 2.64
• LOG S: -4.13
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4