4-(5-amino-1,3,4-oxadiazol-2-yl)-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 118149
• Molecular Formular: C10H12N4O3S
• Molecular Mass: 268.29228
• Monoisotopic Mass: 268.06301126
• SMILES: S(=O)(=O)(c1ccc(c2oc(nn2)N)cc1)N(C)C
• Canonical SMILES: Nc1nnc(o1)c1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H12N4O3S/c1-14(2)18(15,16)8-5-3-7(4-6-8)9-12-13-10(11)17-9/h3-6H,1-2H3,(H2,11,13)
• InChIKey: GDHDQXBODKVNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1,3,4-oxadiazol-2-yl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(5-amino-1,3,4-oxadiazol-2-yl)-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-(5-amino-1,3,4-oxadiazol-2-yl)-N,N-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD11986953
• PubChem SID: 162102771
• PubChem CID: 33679844

CALCULATED PROPERTIES

• Acid pKa: 12.813024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11183742
• LogD (pH = 7.4): -0.11183884
• Log P: -0.11183726
• Molar Refractivity: 78.2102 cm^3
• Polarizability: 25.888355 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.97

Product Information

• Purity: 95+%