2-cyano-N-{4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 36860
• Molecular Formular: C15H15N5O3S
• Molecular Mass: 345.3763
• Monoisotopic Mass: 345.08956037
• SMILES: Cc1cc(nc(C)n1)NS(=O)(=O)c1ccc(cc1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C
• InChI: InChI=1S/C15H15N5O3S/c1-10-9-14(18-11(2)17-10)20-24(22,23)13-5-3-12(4-6-13)19-15(21)7-8-16/h3-6,9H,7H2,1-2H3,(H,19,21)(H,17,18,20)
• InChIKey: YPVZHNQNYHHUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-{4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: 2-cyano-N-{4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}acetamide
• Synonyms: 2-Cyano-N-(4-{[(2,6-dimethylpyrimidin-4-yl)amino]-sulfonyl}phenyl)acetamide

Database IDs

• MDL Number: MFCD01336180
• PubChem SID: 161000167
• PubChem CID: 5087589

CALCULATED PROPERTIES

• Acid pKa: 6.70074
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.93017614
• LogD (pH = 7.4): 0.44665173
• Log P: 0.95815974
• Molar Refractivity: 89.2703 cm^3
• Polarizability: 33.57936 Å^3
• Polar Surface Area: 124.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false