N,N,1-trimethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide

• ChemBase ID: 252524
• Molecular Formular: C11H15N3O3S
• Molecular Mass: 269.3201
• Monoisotopic Mass: 269.08341236
• SMILES: S(=O)(=O)(c1cc2NC(=O)CN(c2cc1)C)N(C)C
• Canonical SMILES: O=C1CN(C)c2c(N1)cc(cc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H15N3O3S/c1-13(2)18(16,17)8-4-5-10-9(6-8)12-11(15)7-14(10)3/h4-6H,7H2,1-3H3,(H,12,15)
• InChIKey: OTSNVTAUVFGHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444375
• PubChem SID: 164308434
• PubChem CID: 16227266

CALCULATED PROPERTIES

• Acid pKa: 12.632287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07371193
• LogD (pH = 7.4): 0.07370955
• Log P: 0.07371197
• Molar Refractivity: 70.7418 cm^3
• Polarizability: 26.483315 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.991

Product Information

• Purity: 95%