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

• ChemBase ID: 32248
• Molecular Formular: C12H17BrN2O3S
• Molecular Mass: 349.24398
• Monoisotopic Mass: 348.01432541
• SMILES: S(=O)(=O)(c1ccc(NC(=O)CBr)cc1)N(CC)CC
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C12H17BrN2O3S/c1-3-15(4-2)19(17,18)11-7-5-10(6-8-11)14-12(16)9-13/h5-8H,3-4,9H2,1-2H3,(H,14,16)
• InChIKey: WBCGFAZQLDQWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026533
• PubChem SID: 160995555
• PubChem CID: 46736589

CALCULATED PROPERTIES

• Acid pKa: 12.879692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7007941
• LogD (pH = 7.4): 1.7007927
• Log P: 1.7007941
• Molar Refractivity: 80.1062 cm^3
• Polarizability: 30.669455 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false