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

• ChemBase ID: 6138
• Molecular Formular: C15H14N2O2S
• Molecular Mass: 286.34886
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(3,5-dimethylbenzenesulfonyl)benzonitrile
• IUPAC Traditional name: 2-amino-6-(3,5-dimethylbenzenesulfonyl)benzonitrile
• Synonyms: 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE

Database IDs

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.65195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9820812
• LogD (pH = 7.4): 2.9820933
• Log P: 2.9820936
• Molar Refractivity: 80.0946 cm^3
• Polarizability: 30.88673 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.19
• LOG S: -3.98
• Solubility (Water): 2.97e-02 g/l

DETAILS

DrugBank - DB08528

Drug information: experimental