2-(benzenesulfonyl)-2-(3-chloroquinoxalin-2-yl)acetonitrile

• ChemBase ID: 233744
• Molecular Formular: C16H10ClN3O2S
• Molecular Mass: 343.7875
• Monoisotopic Mass: 343.01822526
• SMILES: S(=O)(=O)(C(c1nc2c(nc1Cl)cccc2)C#N)c1ccccc1
• Canonical SMILES: N#CC(S(=O)(=O)c1ccccc1)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C16H10ClN3O2S/c17-16-15(19-12-8-4-5-9-13(12)20-16)14(10-18)23(21,22)11-6-2-1-3-7-11/h1-9,14H
• InChIKey: XDUDZMHWULSAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)-2-(3-chloroquinoxalin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(benzenesulfonyl)-2-(3-chloroquinoxalin-2-yl)acetonitrile
• Synonyms: (3-chloroquinoxalin-2-yl)(phenylsulfonyl)acetonitrile

Database IDs

• CAS Number: 121512-58-1
• MDL Number: MFCD04621651
• PubChem SID: 164289654
• PubChem CID: 375022

CALCULATED PROPERTIES

• Acid pKa: 7.1606927
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2690141
• LogD (pH = 7.4): 2.8422277
• Log P: 3.2783883
• Molar Refractivity: 86.1209 cm^3
• Polarizability: 35.258575 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.489

Product Information

• Purity: 95%