5-[2-(benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116267
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: S(=O)(=O)(CCc1oc(nn1)N)c1ccccc1
• Canonical SMILES: Nc1nnc(o1)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C10H11N3O3S/c11-10-13-12-9(16-10)6-7-17(14,15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)
• InChIKey: FFSZBWOWWJAQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[2-(benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[2-(phenylsulfonyl)ethyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD11986745
• PubChem SID: 162101564
• PubChem CID: 33678301

CALCULATED PROPERTIES

• Acid pKa: 11.614664
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16284072
• LogD (pH = 7.4): -0.16286525
• Log P: -0.16284034
• Molar Refractivity: 63.7169 cm^3
• Polarizability: 24.08208 Å^3
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.33

Product Information

• Purity: 95+%