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5577-42-4 molecular structure
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N-[4-(2-bromoacetyl)phenyl]methanesulfonamide

ChemBase ID: 162738
Molecular Formular: C9H10BrNO3S
Molecular Mass: 292.1496
Monoisotopic Mass: 290.95647619
SMILES and InChIs

SMILES:
c1(ccc(cc1)C(=O)CBr)NS(=O)(=O)C
Canonical SMILES:
BrCC(=O)c1ccc(cc1)NS(=O)(=O)C
InChI:
InChI=1S/C9H10BrNO3S/c1-15(13,14)11-8-4-2-7(3-5-8)9(12)6-10/h2-5,11H,6H2,1H3
InChIKey:
IOXQOFCRSXSIQZ-UHFFFAOYSA-N

Cite this record

CBID:162738 http://www.chembase.cn/molecule-162738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-(2-bromoacetyl)phenyl]methanesulfonamide
IUPAC Traditional name
N-[4-(2-bromoacetyl)phenyl]methanesulfonamide
Synonyms
2-Bromo-4'-(methylsulfonylamino)acetophenone
p-(Methanesulfonamido)phenacyl Bromide
N-[4-(2-Bromoacetyl)phenyl]methanesulfonamide
CAS Number
5577-42-4
MDL Number
MFCD11182372
PubChem SID
162256873
PubChem CID
15592151

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15592151 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.770724  H Acceptors
H Donor LogD (pH = 5.5) 0.62666535 
LogD (pH = 7.4) 0.6108634  Log P 0.6268716 
Molar Refractivity 60.8807 cm3 Polarizability 24.093996 Å3
Polar Surface Area 63.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178 - 180°C expand Show data source
Hydrophobicity(logP)
1.0 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B679280 external link
A methanesulfonamide analogue of Rofecoxib as COX inhibitors.

REFERENCES

REFERENCES

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  • • Charlier, C., et al.: Eur. J. Med. Chem., 38, 645 (2003)
  • • Uddin, M., et al.: Bioorg. Med. Chem., 12, 5929 (2003)
  • • Dogne, J., et al.: J. Med. Chem., 48, 2251 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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