2-oxo-1,2-dihydroquinoxaline-6-sulfonamide

• ChemBase ID: 269090
• Molecular Formular: C8H7N3O3S
• Molecular Mass: 225.22448
• Monoisotopic Mass: 225.0208121
• SMILES: S(=O)(=O)(c1cc2ncc(=O)[nH]c2cc1)N
• Canonical SMILES: O=c1cnc2c([nH]1)ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C8H7N3O3S/c9-15(13,14)5-1-2-6-7(3-5)10-4-8(12)11-6/h1-4H,(H,11,12)(H2,9,13,14)
• InChIKey: XJMGHMIJGXVKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydroquinoxaline-6-sulfonamide
• IUPAC Traditional name: 2-oxo-1H-quinoxaline-6-sulfonamide
• Synonyms: 2-oxo-1,2-dihydroquinoxaline-6-sulfonamide

Database IDs

• MDL Number: MFCD16817488
• PubChem SID: 164325000
• PubChem CID: 50989785

CALCULATED PROPERTIES

• Acid pKa: 10.0216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13241252
• LogD (pH = 7.4): -0.13331829
• Log P: -0.13239628
• Molar Refractivity: 56.6228 cm^3
• Polarizability: 20.582264 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.75

Product Information

• Purity: 95%