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

• ChemBase ID: 229356
• Molecular Formular: C18H23BrN4O3S
• Molecular Mass: 455.36922
• Monoisotopic Mass: 454.06742362
• SMILES: S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)C(Br)CCCC)cc1
• Canonical SMILES: CCCCC(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C)Br
• InChI: InChI=1S/C18H23BrN4O3S/c1-4-5-6-16(19)18(24)22-14-7-9-15(10-8-14)27(25,26)23-17-11-12(2)20-13(3)21-17/h7-11,16H,4-6H2,1-3H3,(H,22,24)(H,20,21,23)
• InChIKey: VAVVIAOWQRDAPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-{4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}hexanamide
• IUPAC Traditional name: 2-bromo-N-{4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}hexanamide
• Synonyms: 2-Bromo-hexanoic acid [4-(2,6-dimethyl-pyrimidin-4-ylsulfamoyl)-phenyl]-amide

Database IDs

• MDL Number: MFCD03154299
• PubChem SID: 164285266
• PubChem CID: 3768670

CALCULATED PROPERTIES

• Acid pKa: 6.700671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.644709
• LogD (pH = 7.4): 3.1611083
• Log P: 3.672655
• Molar Refractivity: 109.9035 cm^3
• Polarizability: 41.94955 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.185

Product Information

• Purity: 95%