N-[4-(5-sulfanyl-1,3,4-oxadiazol-2-yl)phenyl]methanesulfonamide

• ChemBase ID: 14648
• Molecular Formular: C9H9N3O3S2
• Molecular Mass: 271.31606
• Monoisotopic Mass: 271.00853316
• SMILES: S(=O)(=O)(Nc1ccc(cc1)c1oc(nn1)S)C
• Canonical SMILES: Sc1nnc(o1)c1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C9H9N3O3S2/c1-17(13,14)12-7-4-2-6(3-5-7)8-10-11-9(16)15-8/h2-5,12H,1H3,(H,11,16)
• InChIKey: DHGOOCPNKFWIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-sulfanyl-1,3,4-oxadiazol-2-yl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[4-(5-sulfanyl-1,3,4-oxadiazol-2-yl)phenyl]methanesulfonamide
• Synonyms: N-[4-(5-Mercapto-[1,3,4]oxadiazol-2-yl)-phenyl]-methanesulfonamide

Database IDs

• MDL Number: MFCD04035410
• PubChem SID: 160977955
• PubChem CID: 1132853

CALCULATED PROPERTIES

• Acid pKa: 6.746961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.107067525
• LogD (pH = 7.4): -0.5557707
• Log P: 0.13005215
• Molar Refractivity: 76.2515 cm^3
• Polarizability: 26.013987 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false