2-bromo-N-[4-(dipropylsulfamoyl)phenyl]acetamide

• ChemBase ID: 32256
• Molecular Formular: C14H21BrN2O3S
• Molecular Mass: 377.29714
• Monoisotopic Mass: 376.04562554
• SMILES: S(=O)(=O)(c1ccc(NC(=O)CBr)cc1)N(CCC)CCC
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc(cc1)NC(=O)CBr)CCC
• InChI: InChI=1S/C14H21BrN2O3S/c1-3-9-17(10-4-2)21(19,20)13-7-5-12(6-8-13)16-14(18)11-15/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)
• InChIKey: PFVXLFJKQKNJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[4-(dipropylsulfamoyl)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[4-(dipropylsulfamoyl)phenyl]acetamide
• Synonyms: 2-Bromo-N-{4-[(dipropylamino)sulfonyl]-phenyl}acetamide

Database IDs

• MDL Number: MFCD12026539
• PubChem SID: 160995563
• PubChem CID: 46736593

CALCULATED PROPERTIES

• Acid pKa: 12.879605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7458389
• LogD (pH = 7.4): 2.7458375
• Log P: 2.7458389
• Molar Refractivity: 89.1542 cm^3
• Polarizability: 34.300728 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false