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

• ChemBase ID: 76617
• Molecular Formular: C6H11N5O4S
• Molecular Mass: 249.24764
• Monoisotopic Mass: 249.05317486
• SMILES: n1c(c(no1)N)C(=O)NCCNS(=O)(=O)C
• Canonical SMILES: O=C(c1nonc1N)NCCNS(=O)(=O)C
• InChI: InChI=1S/C6H11N5O4S/c1-16(13,14)9-3-2-8-6(12)4-5(7)11-15-10-4/h9H,2-3H2,1H3,(H2,7,11)(H,8,12)
• InChIKey: IIEBEWBCEDDTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00493204
• PubChem SID: 162041521
• PubChem CID: 4028136

CALCULATED PROPERTIES

• Acid pKa: 11.133752
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.04531
• LogD (pH = 7.4): -2.04538
• Log P: -2.045309
• Molar Refractivity: 56.0402 cm^3
• Polarizability: 20.655125 Å^3
• Polar Surface Area: 140.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant