2-cyano-N-(4-sulfamoylphenyl)acetamide

• ChemBase ID: 36900
• Molecular Formular: C9H9N3O3S
• Molecular Mass: 239.25106
• Monoisotopic Mass: 239.03646216
• SMILES: c1c(ccc(c1)S(=O)(=O)N)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C9H9N3O3S/c10-6-5-9(13)12-7-1-3-8(4-2-7)16(11,14)15/h1-4H,5H2,(H,12,13)(H2,11,14,15)
• InChIKey: IQSWUJWQROLSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(4-sulfamoylphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(4-sulfamoylphenyl)acetamide
• Synonyms: N-[4-(Aminosulfonyl)phenyl]-2-cyanoacetamide; 2-Cyano-N-(4-sulfamoyl-phenyl)-acetamide

Database IDs

• CAS Number: 32933-40-7
• MDL Number: MFCD01115985
• PubChem SID: 161000207
• PubChem CID: 2357187

CALCULATED PROPERTIES

• Acid pKa: 9.024679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23296452
• LogD (pH = 7.4): -0.24295738
• Log P: -0.23283574
• Molar Refractivity: 58.4023 cm^3
• Polarizability: 22.27605 Å^3
• Polar Surface Area: 113.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): -1.081

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%