N-(1,2-benzoxazol-3-ylmethanesulfonyl)acetamide

• ChemBase ID: 159517
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: c1ccc2c(c1)onc2CS(=O)(=O)NC(=O)C
• Canonical SMILES: CC(=O)NS(=O)(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C10H10N2O4S/c1-7(13)12-17(14,15)6-9-8-4-2-3-5-10(8)16-11-9/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: HXFUTAFSEXINIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-benzoxazol-3-ylmethanesulfonyl)acetamide
• IUPAC Traditional name: N-(1,2-benzoxazol-3-ylmethanesulfonyl)acetamide
• Synonyms: N-[(1,2-Benzisoxazol-3-ylmethyl)sulfonyl]-acetamide; N-Acetyl-3-(sulfamoylmethyl)-1,2-benzisoxazole; N-Acetyl Zonisamide

Database IDs

• CAS Number: 68936-43-6
• PubChem SID: 162253652
• PubChem CID: 10467478

CALCULATED PROPERTIES

• Acid pKa: 4.035279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.744098
• LogD (pH = 7.4): -0.8421959
• Log P: 0.09929473
• Molar Refractivity: 59.8643 cm^3
• Polarizability: 24.792772 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 183-185°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A189800

A metabolite of Zonisamide (Z700000), a new anticonvulsant.

REFERENCES

• Perchalski, R. J., et al.: J. Clin. Pharmacol., 26, 435 (1986)
• Stiff, D.D., et al.: Drug Metab. Disp., 18, 888 (1986)