1-(5-bromo-4-methanesulfonyl-2-methylphenyl)piperidine-4-carboxamide

• ChemBase ID: 22578
• Molecular Formular: C14H19BrN2O3S
• Molecular Mass: 375.28126
• Monoisotopic Mass: 374.02997548
• SMILES: N1(CCC(CC1)C(=O)N)c1cc(c(cc1C)S(=O)(=O)C)Br
• Canonical SMILES: NC(=O)C1CCN(CC1)c1cc(Br)c(cc1C)S(=O)(=O)C
• InChI: InChI=1S/C14H19BrN2O3S/c1-9-7-13(21(2,19)20)11(15)8-12(9)17-5-3-10(4-6-17)14(16)18/h7-8,10H,3-6H2,1-2H3,(H2,16,18)
• InChIKey: GBNWGFUNIFCJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-4-methanesulfonyl-2-methylphenyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(5-bromo-4-methanesulfonyl-2-methylphenyl)piperidine-4-carboxamide
• Synonyms: 1-[(5-Bromo-2-methyl-4-methylsulfonyl)phenyl]-piperidine-4-carboxamide; 1-[5-Bromo-2-methyl-4-(methylsulphonyl)phenyl]piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09264559
• PubChem SID: 160985885
• PubChem CID: 26597954

CALCULATED PROPERTIES

• Acid pKa: 14.97536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4699199
• LogD (pH = 7.4): 1.4699401
• Log P: 1.4699403
• Molar Refractivity: 87.3583 cm^3
• Polarizability: 33.635685 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296 - 298 oC; 296-296°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false