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

• ChemBase ID: 233885
• Molecular Formular: C16H13ClN4O3S
• Molecular Mass: 376.81742
• Monoisotopic Mass: 376.03968898
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cccc2)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Cl
• InChI: InChI=1S/C16H13ClN4O3S/c1-10(22)18-11-6-8-12(9-7-11)25(23,24)21-16-15(17)19-13-4-2-3-5-14(13)20-16/h2-9H,1H3,(H,18,22)(H,20,21)
• InChIKey: XSDITXCWBVNDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(3-chloroquinoxalin-2-yl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(3-chloroquinoxalin-2-yl)sulfamoyl]phenyl}acetamide
• Synonyms: N-(4-{[(3-chloroquinoxalin-2-yl)amino]sulfonyl}phenyl)acetamide

Database IDs

• CAS Number: 4029-42-9
• MDL Number: MFCD04631674
• PubChem SID: 164289795
• PubChem CID: 2410746

CALCULATED PROPERTIES

• Acid pKa: 7.5519886
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4397366
• LogD (pH = 7.4): 2.2450528
• Log P: 2.4431334
• Molar Refractivity: 95.3252 cm^3
• Polarizability: 37.77438 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.1

Product Information

• Purity: 95%