N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

• ChemBase ID: 249740
• Molecular Formular: C6H10N2O3S
• Molecular Mass: 190.2202
• Monoisotopic Mass: 190.04121319
• SMILES: S(=O)(=O)(c1c(onc1C)C)NC
• Canonical SMILES: CNS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C6H10N2O3S/c1-4-6(5(2)11-8-4)12(9,10)7-3/h7H,1-3H3
• InChIKey: PBAHROBCZQANJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
• IUPAC Traditional name: N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
• Synonyms: N,3,5-trimethylisoxazole-4-sulfonamide

Database IDs

• MDL Number: MFCD06735799
• PubChem SID: 164305650
• PubChem CID: 4750113

CALCULATED PROPERTIES

• Acid pKa: 8.369626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50209177
• LogD (pH = 7.4): -0.54053473
• Log P: -0.50157046
• Molar Refractivity: 44.2958 cm^3
• Polarizability: 17.123955 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.576

Product Information

• Purity: 95%