N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase ID: 82978
• Molecular Formular: C12H16N2O4S2
• Molecular Mass: 316.39644
• Monoisotopic Mass: 316.055149
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCCSCc1ccco1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NCCSCc1ccco1)C
• InChI: InChI=1S/C12H16N2O4S2/c1-9-12(10(2)18-14-9)20(15,16)13-5-7-19-8-11-4-3-6-17-11/h3-4,6,13H,5,7-8H2,1-2H3
• InChIKey: QTIDPBHSFGYJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC Traditional name: N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• Synonyms: N-{2-[(Fur-2-ylmethyl)thio]ethyl}-3,5-dimethylisoxazole-4-sulphonamide

Database IDs

• MDL Number: MFCD01570599
• PubChem SID: 162070097
• PubChem CID: 2779400

CALCULATED PROPERTIES

• Acid pKa: 8.356925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81529635
• LogD (pH = 7.4): 0.7757779
• Log P: 0.81583303
• Molar Refractivity: 78.6284 cm^3
• Polarizability: 30.28709 Å^3
• Polar Surface Area: 85.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful