N-{4-[(3-chloroquinoxalin-2-yl)(cyano)methanesulfonyl]phenyl}acetamide

• ChemBase ID: 231256
• Molecular Formular: C18H13ClN4O3S
• Molecular Mass: 400.83882
• Monoisotopic Mass: 400.03968898
• SMILES: S(=O)(=O)(C(c1nc2c(nc1Cl)cccc2)C#N)c1ccc(NC(=O)C)cc1
• Canonical SMILES: N#CC(S(=O)(=O)c1ccc(cc1)NC(=O)C)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C18H13ClN4O3S/c1-11(24)21-12-6-8-13(9-7-12)27(25,26)16(10-20)17-18(19)23-15-5-3-2-4-14(15)22-17/h2-9,16H,1H3,(H,21,24)
• InChIKey: CUIRNNSGPFQQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(3-chloroquinoxalin-2-yl)(cyano)methanesulfonyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(3-chloroquinoxalin-2-yl)(cyano)methanesulfonyl]phenyl}acetamide
• Synonyms: N-{4-[(3-Chloro-quinoxalin-2-yl)-cyano-methanesulfonyl]-phenyl}-acetamide

Database IDs

• MDL Number: MFCD03972116
• PubChem SID: 164287166
• PubChem CID: 5186918

CALCULATED PROPERTIES

• Acid pKa: 7.1687293
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5068946
• LogD (pH = 7.4): 2.0850043
• Log P: 2.5160987
• Molar Refractivity: 100.9839 cm^3
• Polarizability: 40.164104 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%