N-(3-chloroquinoxalin-2-yl)-4-ethoxybenzene-1-sulfonamide

• ChemBase ID: 233077
• Molecular Formular: C16H14ClN3O3S
• Molecular Mass: 363.81866
• Monoisotopic Mass: 363.04444
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cccc2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Cl
• InChI: InChI=1S/C16H14ClN3O3S/c1-2-23-11-7-9-12(10-8-11)24(21,22)20-16-15(17)18-13-5-3-4-6-14(13)19-16/h3-10H,2H2,1H3,(H,19,20)
• InChIKey: YCAWSRFYBFUHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloroquinoxalin-2-yl)-4-ethoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-(3-chloroquinoxalin-2-yl)-4-ethoxybenzenesulfonamide
• Synonyms: N-(3-chloroquinoxalin-2-yl)-4-ethoxybenzenesulfonamide

Database IDs

• MDL Number: MFCD04631662
• PubChem SID: 164288987
• PubChem CID: 2410711

CALCULATED PROPERTIES

• Acid pKa: 7.634051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4017453
• LogD (pH = 7.4): 3.2329478
• Log P: 3.4045596
• Molar Refractivity: 91.674 cm^3
• Polarizability: 37.236534 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.39

Product Information

• Purity: 95%