1-ethyl-N,N-dimethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide

• ChemBase ID: 251525
• Molecular Formular: C12H15N3O4S
• Molecular Mass: 297.3302
• Monoisotopic Mass: 297.07832698
• SMILES: S(=O)(=O)(c1cc2[nH]c(=O)c(=O)n(c2cc1)CC)N(C)C
• Canonical SMILES: CCn1c2ccc(cc2[nH]c(=O)c1=O)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H15N3O4S/c1-4-15-10-6-5-8(20(18,19)14(2)3)7-9(10)13-11(16)12(15)17/h5-7H,4H2,1-3H3,(H,13,16)
• InChIKey: WSNHHIVEQYNZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N,N-dimethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
• IUPAC Traditional name: 1-ethyl-N,N-dimethyl-2,3-dioxo-4H-quinoxaline-6-sulfonamide
• Synonyms: 1-ethyl-N,N-dimethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide

Database IDs

• MDL Number: MFCD07838409
• PubChem SID: 164307435
• PubChem CID: 16226887

CALCULATED PROPERTIES

• Acid pKa: 10.251176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09414399
• LogD (pH = 7.4): -0.094717555
• Log P: -0.09413666
• Molar Refractivity: 74.751 cm^3
• Polarizability: 28.427279 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 215°C
• Hydrophobicity(logP): 0.508

Product Information

• Purity: 95%