1-1,2-benzoxazol-3-yl-N-methylmethanesulfonamide

• ChemBase ID: 174571
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: c1ccc2c(c1)onc2CS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C9H10N2O3S/c1-10-15(12,13)6-8-7-4-2-3-5-9(7)14-11-8/h2-5,10H,6H2,1H3
• InChIKey: IFLCNEUQVNHBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-1,2-benzoxazol-3-yl-N-methylmethanesulfonamide
• IUPAC Traditional name: 1-1,2-benzoxazol-3-yl-N-methylmethanesulfonamide
• Synonyms: N-Methyl-1,2-benzisoxazole-3-methanesulfonamide; N-Methyl Zonisamide

Database IDs

• CAS Number: 68292-02-4
• PubChem SID: 164230481
• PubChem CID: 12506974

CALCULATED PROPERTIES

• Acid pKa: 10.1057825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33435294
• LogD (pH = 7.4): 0.33360577
• Log P: 0.33436248
• Molar Refractivity: 55.1951 cm^3
• Polarizability: 22.84396 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M338605

A methylated analog of Zonisamide (Z700000) with anticonvulsant activity.