2-amino-6-(3,5-dimethylbenzenesulfonyl)benzonitrile

• ChemBase编号: 6138
• 分子式: C15H14N2O2S
• 平均质量: 286.34886
• 单一同位素质量: 286.0775987
• SMILES: c1c(c(c(cc1)S(=O)(=O)c1cc(cc(c1)C)C)C#N)N
• Canonical SMILES: N#Cc1c(N)cccc1S(=O)(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
• InChIKey: SWGDXLAZBZDUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-dimethylbenzenesulfonyl)benzonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethylbenzenesulfonyl)benzonitrile
• 别名: 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE

登记号

• PubChem SID: 99444999; 160969563
• PubChem CID: 1536

理论计算性质

JChem

• Acid pKa: 18.65195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9820812
• LogD (pH = 7.4): 2.9820933
• Log P: 2.9820936
• 摩尔折射率: 80.0946 cm^3
• 极化性: 30.88673 Å^3
• 极化表面积: 83.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.19
• LOG S: -3.98
• 溶解度: 2.97e-02 g/l

详细说明

DrugBank - DB08528

Drug information: experimental