3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-sulfonamide

• ChemBase ID: 276038
• Molecular Formular: C7H7N3O4S
• Molecular Mass: 229.21318
• Monoisotopic Mass: 229.01572672
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)CO2)nc1)N
• Canonical SMILES: O=C1COc2c(N1)ncc(c2)S(=O)(=O)N
• InChI: InChI=1S/C7H7N3O4S/c8-15(12,13)4-1-5-7(9-2-4)10-6(11)3-14-5/h1-2H,3H2,(H2,8,12,13)(H,9,10,11)
• InChIKey: YNBOUVNIPWUPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-sulfonamide
• IUPAC Traditional name: 3-oxo-2H,4H-pyrido[3,2-b][1,4]oxazine-7-sulfonamide
• Synonyms: 3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-sulfonamide

Database IDs

• MDL Number: MFCD19382017
• PubChem SID: 164331948
• PubChem CID: 54593984

CALCULATED PROPERTIES

• Acid pKa: 9.443636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.262615
• LogD (pH = 7.4): -1.2660425
• Log P: -1.2625701
• Molar Refractivity: 51.1396 cm^3
• Polarizability: 19.775038 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.428

Product Information

• Purity: 95%