6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide

• ChemBase ID: 239352
• Molecular Formular: C8H7ClN2O4S
• Molecular Mass: 262.67018
• Monoisotopic Mass: 261.98150539
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)CO2)cc1Cl)N
• Canonical SMILES: O=C1COc2c(N1)cc(c(c2)S(=O)(=O)N)Cl
• InChI: InChI=1S/C8H7ClN2O4S/c9-4-1-5-6(15-3-8(12)11-5)2-7(4)16(10,13)14/h1-2H,3H2,(H,11,12)(H2,10,13,14)
• InChIKey: ZDPCKHKZXOTJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
• IUPAC Traditional name: 6-chloro-3-oxo-2,4-dihydro-1,4-benzoxazine-7-sulfonamide
• Synonyms: 6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide

Database IDs

• MDL Number: MFCD18426019
• PubChem SID: 164295262
• PubChem CID: 52587002

CALCULATED PROPERTIES

• Acid pKa: 8.997122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.035433143
• LogD (pH = 7.4): -0.044911686
• Log P: -0.035310615
• Molar Refractivity: 57.7878 cm^3
• Polarizability: 22.57509 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.131

Product Information

• Purity: 95%