5-[3-(propane-2-sulfonyl)phenyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 118156
• Molecular Formular: C11H13N3O3S
• Molecular Mass: 267.30422
• Monoisotopic Mass: 267.06776229
• SMILES: S(=O)(=O)(c1cc(c2oc(nn2)N)ccc1)C(C)C
• Canonical SMILES: Nc1nnc(o1)c1cccc(c1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C11H13N3O3S/c1-7(2)18(15,16)9-5-3-4-8(6-9)10-13-14-11(12)17-10/h3-7H,1-2H3,(H2,12,14)
• InChIKey: UAPTZXKQMSODOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(propane-2-sulfonyl)phenyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[3-(propane-2-sulfonyl)phenyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[3-(isopropylsulfonyl)phenyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD11986956
• PubChem SID: 162098681
• PubChem CID: 33679850

CALCULATED PROPERTIES

• Acid pKa: 12.865521
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.75284964
• LogD (pH = 7.4): 0.7528484
• Log P: 0.7528498
• Molar Refractivity: 79.2639 cm^3
• Polarizability: 26.55974 Å^3
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.606

Product Information

• Purity: 95+%