2-bromo-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}acetamide

• ChemBase ID: 32246
• Molecular Formular: C14H19BrN2O3S
• Molecular Mass: 375.28126
• Monoisotopic Mass: 374.02997548
• SMILES: S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C
• InChI: InChI=1S/C14H19BrN2O3S/c1-11-6-8-17(9-7-11)21(19,20)13-4-2-12(3-5-13)16-14(18)10-15/h2-5,11H,6-10H2,1H3,(H,16,18)
• InChIKey: ORTKIYMRUMVUNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}acetamide
• IUPAC Traditional name: 2-bromo-N-[4-(4-methylpiperidin-1-ylsulfonyl)phenyl]acetamide
• Synonyms: 2-Bromo-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]-phenyl}acetamide

Database IDs

• MDL Number: MFCD12026532
• PubChem SID: 160995553
• PubChem CID: 46736588

CALCULATED PROPERTIES

• Acid pKa: 12.8796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1245635
• LogD (pH = 7.4): 2.124562
• Log P: 2.1245635
• Molar Refractivity: 87.2996 cm^3
• Polarizability: 33.59898 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false