6-chloro-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

• ChemBase编号: 168105
• 分子式: C10H11ClF3N3O4S3
• 平均质量: 425.8552496
• 单一同位素质量: 424.95523119
• SMILES: c1(c(cc2c(c1)NC(NS2(=O)=O)CSCC(F)(F)F)S(=O)(=O)N)Cl
• Canonical SMILES: Clc1cc2NC(CSCC(F)(F)F)NS(=O)(=O)c2cc1S(=O)(=O)N
• InChI: InChI=1S/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19)
• InChIKey: RINBGYCKMGDWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1λ^6,2,4-benzothiadiazine-7-sulfonamide
• IUPAC传统名: epithiazide
• 别名: 6-Chloro-3,4-dihydro-3-[[(2,2,2-trifluoroethyl)thio]methyl]-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-Dioxide; 6-Chloro-3,4-dihydro-7-sulfamoyl-3-(2,2,2-trifluoroethylthiomethyl)-2H-1,2,4-benzothiadiazine 1,1-Dioxide; Epithiazide; Epitizid; Flurese; NSC 108164; P-2105; Thiaver; Epitizide

登记号

• CAS号: 1764-85-8
• PubChem SID: 162262237
• PubChem CID: 15671

理论计算性质

• Acid pKa: 9.051277
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.88077104
• LogD (pH = 7.4): 0.8723093
• Log P: 0.88087976
• 摩尔折射率: 85.6241 cm^3
• 极化性: 33.471867 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E588825

Epitizide is a diuretic agent.

参考文献

• Pilsbury, V., et al.: J. Pharm. Pharmacol., 18, 713 (1966)
• Tisdall, P., et al.: Clin. Chem., 26, 702 (1966)