4-amino-N-(2-benzenesulfonamidoethyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 76681
• Molecular Formular: C11H13N5O4S
• Molecular Mass: 311.31702
• Monoisotopic Mass: 311.06882492
• SMILES: n1c(C(=O)NCCNS(=O)(=O)c2ccccc2)c(no1)N
• Canonical SMILES: O=C(c1nonc1N)NCCNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H13N5O4S/c12-10-9(15-20-16-10)11(17)13-6-7-14-21(18,19)8-4-2-1-3-5-8/h1-5,14H,6-7H2,(H2,12,16)(H,13,17)
• InChIKey: MIFYWZXVJVWMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2-benzenesulfonamidoethyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: 4-amino-N-(2-benzenesulfonamidoethyl)-1,2,5-oxadiazole-3-carboxamide
• Synonyms: 4-Amino-N-{[(phenylsulphonyl)amino]methyl}-1,2,5-oxadiazole-3-carboxamide

Database IDs

• MDL Number: MFCD00493214
• PubChem SID: 162041585
• PubChem CID: 2059452

CALCULATED PROPERTIES

• Acid pKa: 10.153427
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.06920851
• LogD (pH = 7.4): 0.06853878
• Log P: 0.06921706
• Molar Refractivity: 76.1892 cm^3
• Polarizability: 28.190063 Å^3
• Polar Surface Area: 140.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant