N-[3-(2-bromoacetyl)phenyl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 162739
• Molecular Formular: C15H14BrNO3S
• Molecular Mass: 368.24556
• Monoisotopic Mass: 366.98777631
• SMILES: c1(ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)CBr)C
• Canonical SMILES: BrCC(=O)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H14BrNO3S/c1-11-5-7-14(8-6-11)21(19,20)17-13-4-2-3-12(9-13)15(18)10-16/h2-9,17H,10H2,1H3
• InChIKey: UCPPIIMKLZZEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-bromoacetyl)phenyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[3-(2-bromoacetyl)phenyl]-4-methylbenzenesulfonamide
• Synonyms: 4'-(Bromoacetyl)-p-toluenesulfonanilide; N-[4-(2-Bromoacetyl)phenyl]-4-methylbenzenesulfonamide

Database IDs

• CAS Number: 5317-95-3
• PubChem SID: 162256874
• PubChem CID: 16637185

CALCULATED PROPERTIES

• Acid pKa: 7.9192514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2533567
• LogD (pH = 7.4): 3.1547658
• Log P: 3.2548192
• Molar Refractivity: 86.0709 cm^3
• Polarizability: 33.40847 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B679290

Used for preparation of heterocyclyl-substituted piperazines for the prevention or treatment of a disease mediated by the binding of adhesion molecules to GPIIb/IIIa.

REFERENCES

• Catto, et al.: J. Med. Chem., 30, 13 (1987)