2-(3-chloroquinoxalin-2-yl)-2-(3,4-dimethylbenzenesulfonyl)acetonitrile

• ChemBase ID: 231525
• Molecular Formular: C18H14ClN3O2S
• Molecular Mass: 371.84066
• Monoisotopic Mass: 371.04952538
• SMILES: S(=O)(=O)(C(c1nc2c(nc1Cl)cccc2)C#N)c1cc(c(cc1)C)C
• Canonical SMILES: N#CC(S(=O)(=O)c1ccc(c(c1)C)C)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C18H14ClN3O2S/c1-11-7-8-13(9-12(11)2)25(23,24)16(10-20)17-18(19)22-15-6-4-3-5-14(15)21-17/h3-9,16H,1-2H3
• InChIKey: GEOVLRSLMHSWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloroquinoxalin-2-yl)-2-(3,4-dimethylbenzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(3-chloroquinoxalin-2-yl)-2-(3,4-dimethylbenzenesulfonyl)acetonitrile
• Synonyms: (3-Chloro-quinoxalin-2-yl)-(3,4-dimethyl-benzenesulfonyl)-acetonitrile

Database IDs

• MDL Number: MFCD03973117
• PubChem SID: 164287435
• PubChem CID: 3762451

CALCULATED PROPERTIES

• Acid pKa: 7.178683
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2962337
• LogD (pH = 7.4): 3.8803637
• Log P: 4.305231
• Molar Refractivity: 96.2033 cm^3
• Polarizability: 38.784058 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.437

Product Information

• Purity: 95%