4-(2-bromoacetyl)-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 244803
• Molecular Formular: C12H16BrNO3S
• Molecular Mass: 334.22934
• Monoisotopic Mass: 333.00342638
• SMILES: S(=O)(=O)(c1ccc(C(=O)CBr)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)C(=O)CBr)CC
• InChI: InChI=1S/C12H16BrNO3S/c1-3-14(4-2)18(16,17)11-7-5-10(6-8-11)12(15)9-13/h5-8H,3-4,9H2,1-2H3
• InChIKey: XSACATWDWOSQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoacetyl)-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide
• Synonyms: 4-(bromoacetyl)-N,N-diethylbenzenesulfonamide

Database IDs

• CAS Number: 58722-36-4
• MDL Number: MFCD02685623
• PubChem SID: 164300713
• PubChem CID: 818019

CALCULATED PROPERTIES

• Acid pKa: 15.079747
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0207312
• LogD (pH = 7.4): 2.0207312
• Log P: 2.0207312
• Molar Refractivity: 75.646 cm^3
• Polarizability: 29.492628 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.222

Product Information

• Purity: 95%