2-N-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide

• ChemBase编号: 5014
• 分子式: C12H14N2O4S3
• 平均质量: 346.44556
• 单一同位素质量: 346.01156994
• SMILES: c1(S(=O)(=O)N)ccc(s1)S(=O)(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNS(=O)(=O)c1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
• InChIKey: GUNRMHMEAWSZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide
• IUPAC传统名: 2-N-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide
• 别名: THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE)

登记号

• PubChem SID: 160968446; 99443834
• PubChem CID: 444607

理论计算性质

JChem

• Acid pKa: 8.16971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7584896
• LogD (pH = 7.4): 1.6990527
• Log P: 1.7593118
• 摩尔折射率: 80.3499 cm^3
• 极化性: 32.9095 Å^3
• 极化表面积: 106.33 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: 0.53
• LOG S: -3.65
• 溶解度: 7.75e-02 g/l

详细说明

DrugBank - DB07363

Drug information: experimental