N,N-diethyl-3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)benzene-1-sulfonamide

• ChemBase ID: 230132
• Molecular Formular: C12H15N3O3S2
• Molecular Mass: 313.3958
• Monoisotopic Mass: 313.05548336
• SMILES: S(=O)(=O)(c1cc(c2oc(nn2)S)ccc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(o1)S)CC
• InChI: InChI=1S/C12H15N3O3S2/c1-3-15(4-2)20(16,17)10-7-5-6-9(8-10)11-13-14-12(19)18-11/h5-8H,3-4H2,1-2H3,(H,14,19)
• InChIKey: YYHFWDZBNNBJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
• Synonyms: N,N-Diethyl-3-(5-mercapto-[1,3,4]oxadiazol-2-yl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03965236
• PubChem SID: 164286042
• PubChem CID: 2385922

CALCULATED PROPERTIES

• Acid pKa: 6.726055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.499809
• LogD (pH = 7.4): 0.83724964
• Log P: 1.5239118
• Molar Refractivity: 91.0168 cm^3
• Polarizability: 31.479036 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 101°C
• Hydrophobicity(logP): 1.885

Product Information

• Purity: 95%