2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide

• ChemBase ID: 255054
• Molecular Formular: C8H7N3O4S
• Molecular Mass: 241.22388
• Monoisotopic Mass: 241.01572672
• SMILES: S(=O)(=O)(c1cc2[nH]c(=O)c(=O)[nH]c2cc1)N
• Canonical SMILES: O=c1[nH]c2ccc(cc2[nH]c1=O)S(=O)(=O)N
• InChI: InChI=1S/C8H7N3O4S/c9-16(14,15)4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)(H2,9,14,15)
• InChIKey: IORLVGAEOOXBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
• IUPAC Traditional name: 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
• Synonyms: 2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide

Database IDs

• MDL Number: MFCD09670892
• PubChem SID: 164310964
• PubChem CID: 17601252

CALCULATED PROPERTIES

• Acid pKa: 9.710443
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7623876
• LogD (pH = 7.4): -0.76432484
• Log P: -0.76236284
• Molar Refractivity: 57.0931 cm^3
• Polarizability: 21.155909 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 372 - 374°C
• Hydrophobicity(logP): -2.129

Product Information

• Purity: 95%