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

• ChemBase ID: 245357
• Molecular Formular: C8H8N2O4S
• Molecular Mass: 228.22512
• Monoisotopic Mass: 228.02047775
• SMILES: S(=O)(=O)(c1cc2c(OC(=O)NC2)cc1)N
• Canonical SMILES: O=C1NCc2c(O1)ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C8H8N2O4S/c9-15(12,13)6-1-2-7-5(3-6)4-10-8(11)14-7/h1-3H,4H2,(H,10,11)(H2,9,12,13)
• InChIKey: QIRLBBRJGSTLDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144045
• PubChem SID: 164301267
• PubChem CID: 71757694

CALCULATED PROPERTIES

• Acid pKa: 10.233677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1721117
• LogD (pH = 7.4): -0.17266846
• Log P: -0.17210461
• Molar Refractivity: 51.4763 cm^3
• Polarizability: 20.584326 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.525

Product Information

• Purity: 95%