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162104225 molecular structure
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2-bromo-N-[4-(ethanesulfonyl)phenyl]butanamide

ChemBase ID: 72383
Molecular Formular: C12H15BrN2O4S
Molecular Mass: 363.2275
Monoisotopic Mass: 361.99358997
SMILES and InChIs

SMILES:
S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)C(Br)CC)cc1
Canonical SMILES:
CCC(C(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)C)Br
InChI:
InChI=1S/C12H15BrN2O4S/c1-3-11(13)12(17)14-9-4-6-10(7-5-9)20(18,19)15-8(2)16/h4-7,11H,3H2,1-2H3,(H,14,17)(H,15,16)
InChIKey:
CPDKMTMLQLGNQX-UHFFFAOYSA-N

Cite this record

CBID:72383 http://www.chembase.cn/molecule-72383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-[4-(ethanesulfonyl)phenyl]butanamide
IUPAC Traditional name
2-bromo-N-[4-(ethanesulfonyl)phenyl]butanamide
Synonyms
N-{4-[(Acetylamino)sulfonyl]-phenyl}-2-bromobutanamide
PubChem SID
162104225
PubChem CID
71300006

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 71300006 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.281222  H Acceptors
H Donor LogD (pH = 5.5) 0.83594966 
LogD (pH = 7.4) 0.6793325  Log P 1.6197209 
Molar Refractivity 79.3994 cm3 Polarizability 30.841467 Å3
Polar Surface Area 92.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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