1-N-[(4-chlorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide

• ChemBase编号: 4768
• 分子式: C14H15ClN2O4S2
• 平均质量: 374.8629
• 单一同位素质量: 374.01617665
• SMILES: c1cc(Cl)ccc1CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)
• InChIKey: IPPUTOHDQOYDIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-N-[(4-chlorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide
• IUPAC传统名: 1-N-[(4-chlorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide
• 别名: N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide

登记号

• PubChem SID: 99443586; 160968200
• PubChem CID: 17414308

理论计算性质

JChem

• Acid pKa: 9.695365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9611528
• LogD (pH = 7.4): 1.9592336
• Log P: 1.9611772
• 摩尔折射率: 89.5846 cm^3
• 极化性: 36.106655 Å^3
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.15
• LOG S: -3.93
• 溶解度: 4.37e-02 g/l

详细说明

DrugBank - DB07115

Drug information: experimental