2-cyano-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 36861
• Molecular Formular: C14H13N5O3S
• Molecular Mass: 331.34972
• Monoisotopic Mass: 331.0739103
• SMILES: Cc1ccnc(n1)NS(=O)(=O)c1ccc(cc1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C
• InChI: InChI=1S/C14H13N5O3S/c1-10-7-9-16-14(17-10)19-23(21,22)12-4-2-11(3-5-12)18-13(20)6-8-15/h2-5,7,9H,6H2,1H3,(H,18,20)(H,16,17,19)
• InChIKey: SVNNOIOVSCNOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03374940
• PubChem SID: 161000168
• PubChem CID: 3665937

CALCULATED PROPERTIES

• Acid pKa: 6.882867
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.51986575
• LogD (pH = 7.4): 0.04137929
• Log P: 0.5354446
• Molar Refractivity: 84.2784 cm^3
• Polarizability: 31.828903 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