N-{5-[(5-acetamido-1,3,4-thiadiazole-2-sulfonamido)sulfonyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase编号: 162139
• 分子式: C8H9N7O6S4
• 平均质量: 427.46036
• 单一同位素质量: 426.94971504
• SMILES: n1nc(sc1NC(=O)C)S(=O)(=O)NS(=O)(=O)c1nnc(s1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nnc(s1)S(=O)(=O)NS(=O)(=O)c1nnc(s1)NC(=O)C
• InChI: InChI=1S/C8H9N7O6S4/c1-3(16)9-5-11-13-7(22-5)24(18,19)15-25(20,21)8-14-12-6(23-8)10-4(2)17/h15H,1-2H3,(H,9,11,16)(H,10,12,17)
• InChIKey: IFHVLEPJWVZZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(5-acetamido-1,3,4-thiadiazole-2-sulfonamido)sulfonyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC传统名: N-[5-(5-acetamido-1,3,4-thiadiazole-2-sulfonamidosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: N,N'-[Iminobis(sulfonyl-1,3,4-thiadiazole-5,2-diyl)]bisacetamide; Bis[5-(acetylamino)-1,3,4-thiadiazole-2-sulfonyl]amine

登记号

• CAS号: 80495-47-2
• PubChem SID: 162256274
• PubChem CID: 71314018

理论计算性质

• Acid pKa: 0.65867776
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): -0.1519988
• LogD (pH = 7.4): -0.15306807
• Log P: -1.0600373
• 摩尔折射率: 89.8134 cm^3
• 极化性: 33.827545 Å^3
• 极化表面积: 190.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B400160

Bis[5-(acetylamino)-1,3,4-thiadiazole-2-sulfonyl]amine is an impurity of Acetazolamide (A161500).

参考文献

• Srinivasu, P. et al.: J. Pharmac. Biomed. Anal., 52, 142 (2010)
• Sarbu, C. et al.: Farmacia, 29, 105 (2010)