2-(2,1,3-benzothiadiazole-4-sulfonamido)-5-chloro-N-(3,4-dichlorophenyl)benzamide

• ChemBase编号: 179789
• 分子式: C19H11Cl3N4O3S2
• 平均质量: 513.80464
• 单一同位素质量: 511.93381527
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)Nc1c(C(=O)Nc2cc(c(cc2)Cl)Cl)cc(cc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)Nc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C19H11Cl3N4O3S2/c20-10-4-7-15(12(8-10)19(27)23-11-5-6-13(21)14(22)9-11)26-31(28,29)17-3-1-2-16-18(17)25-30-24-16/h1-9,26H,(H,23,27)
• InChIKey: JAEDBTTYEUJZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,1,3-benzothiadiazole-4-sulfonamido)-5-chloro-N-(3,4-dichlorophenyl)benzamide
• IUPAC传统名: 2-(2,1,3-benzothiadiazole-4-sulfonamido)-5-chloro-N-(3,4-dichlorophenyl)benzamide
• 别名: Triclazan

登记号

• PubChem SID: 164235699
• PubChem CID: 1380896

理论计算性质

• Acid pKa: 6.1986847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.43913
• LogD (pH = 7.4): 4.7295732
• Log P: 5.5085588
• 摩尔折射率: 123.3205 cm^3
• 极化性: 48.04985 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

药理学性质

• 生物活性机理: Putative type III secretion inhibitor in Yersinia

产品相关信息

• 应用领域: Anthelmintic; Antiseptic

参考文献

• Kauppi AM,Andersson CD,Norberg HA,Sundin C,Linusson A,Elofsson M (2007)
• Inhibitors of type III secretion in Yersinia: design, synthesis and multivariate QSAR of 2-arylsulfonylamino-benzanilides.
• Bioorganic & medicinal chemistry 15, 6994-7011