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

• ChemBase ID: 116394
• Molecular Formular: C11H13N3O3S
• Molecular Mass: 267.30422
• Monoisotopic Mass: 267.06776229
• SMILES: S(=O)(=O)(c1ccc(c2oc(nn2)N)cc1)C(C)C
• Canonical SMILES: Nc1nnc(o1)c1ccc(cc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C11H13N3O3S/c1-7(2)18(15,16)9-5-3-8(4-6-9)10-13-14-11(12)17-10/h3-7H,1-2H3,(H2,12,14)
• InChIKey: XIVORVIZRWAOKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631726
• PubChem SID: 162101683
• PubChem CID: 45496457

CALCULATED PROPERTIES

• Acid pKa: 12.815766
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.75284964
• LogD (pH = 7.4): 0.7528482
• Log P: 0.7528498
• Molar Refractivity: 79.2639 cm^3
• Polarizability: 26.561234 Å^3
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.569

Product Information

• Purity: 95+%