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

• ChemBase ID: 162732
• Molecular Formular: C10H12BrNO3S
• Molecular Mass: 306.17618
• Monoisotopic Mass: 304.97212625
• SMILES: c1(ccc(cc1)C(=O)CBr)S(=O)(=O)N(C)C
• Canonical SMILES: BrCC(=O)c1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H12BrNO3S/c1-12(2)16(14,15)9-5-3-8(4-6-9)10(13)7-11/h3-6H,7H2,1-2H3
• InChIKey: GPRFNTIBFADUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoacetyl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide
• Synonyms: p-Bromoacetyl-N,N-dimethylbenzenesulfonamide; 4-(2-Bromoacetyl)-N,N-dimethylbenzenesulfonamide; 4-(bromoacetyl)-N,N-dimethylbenzenesulfonamide

Database IDs

• CAS Number: 89102-54-5
• MDL Number: MFCD06682723
• PubChem SID: 162256867
• PubChem CID: 4962123

CALCULATED PROPERTIES

• Acid pKa: 15.081147
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3071153
• LogD (pH = 7.4): 1.3071153
• Log P: 1.3071153
• Molar Refractivity: 66.1488 cm^3
• Polarizability: 25.870897 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.164

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - B679100

Useful in the preparation of intermediates for treatment and prophylaxis of conditions mediated by s-CD23 inhibitor.