2-chloro-N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 234818
• Molecular Formular: C12H11ClN4O3S
• Molecular Mass: 326.75874
• Monoisotopic Mass: 326.02403891
• SMILES: S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1
• InChI: InChI=1S/C12H11ClN4O3S/c13-8-11(18)16-9-2-4-10(5-3-9)21(19,20)17-12-14-6-1-7-15-12/h1-7H,8H2,(H,16,18)(H,14,15,17)
• InChIKey: JATUYMAYNXBPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}acetamide
• Synonyms: 2-chloro-N-{4-[(pyrimidin-2-ylamino)sulfonyl]phenyl}acetamide

Database IDs

• CAS Number: 104246-28-8
• MDL Number: MFCD00822576
• PubChem SID: 164290728
• PubChem CID: 691088

CALCULATED PROPERTIES

• Acid pKa: 6.8813505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9756108
• LogD (pH = 7.4): 0.49642745
• Log P: 0.9912409
• Molar Refractivity: 79.1167 cm^3
• Polarizability: 30.250223 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.93

Product Information

• Purity: 95%