3-methyl-2-oxo-3,4-dihydro-2H-1,3-benzoxazine-6-sulfonamide

• ChemBase ID: 245356
• Molecular Formular: C9H10N2O4S
• Molecular Mass: 242.2517
• Monoisotopic Mass: 242.03612781
• SMILES: S(=O)(=O)(c1cc2c(OC(=O)N(C2)C)cc1)N
• Canonical SMILES: O=C1Oc2ccc(cc2CN1C)S(=O)(=O)N
• InChI: InChI=1S/C9H10N2O4S/c1-11-5-6-4-7(16(10,13)14)2-3-8(6)15-9(11)12/h2-4H,5H2,1H3,(H2,10,13,14)
• InChIKey: WIBQZYNPULYWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-oxo-3,4-dihydro-2H-1,3-benzoxazine-6-sulfonamide
• IUPAC Traditional name: 3-methyl-2-oxo-4H-1,3-benzoxazine-6-sulfonamide
• Synonyms: 3-methyl-2-oxo-3,4-dihydro-2H-1,3-benzoxazine-6-sulfonamide

Database IDs

• MDL Number: MFCD23144044
• PubChem SID: 164301266
• PubChem CID: 71757693

CALCULATED PROPERTIES

• Acid pKa: 10.232521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.051564336
• LogD (pH = 7.4): 0.0510061
• Log P: 0.05157146
• Molar Refractivity: 56.373 cm^3
• Polarizability: 22.401735 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.189

Product Information

• Purity: 95%