Home > Compound List > Compound details
941294-29-7 molecular structure
click picture or here to close

2-bromo-N-(2,4-dimethylphenyl)benzene-1-sulfonamide

ChemBase ID: 75501
Molecular Formular: C14H14BrNO2S
Molecular Mass: 340.23546
Monoisotopic Mass: 338.99286169
SMILES and InChIs

SMILES:
O=S(=O)(c1ccccc1Br)Nc1ccc(cc1C)C
Canonical SMILES:
Cc1ccc(c(c1)C)NS(=O)(=O)c1ccccc1Br
InChI:
InChI=1S/C14H14BrNO2S/c1-10-7-8-13(11(2)9-10)16-19(17,18)14-6-4-3-5-12(14)15/h3-9,16H,1-2H3
InChIKey:
XSYQKWDPGMMLKP-UHFFFAOYSA-N

Cite this record

CBID:75501 http://www.chembase.cn/molecule-75501.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-(2,4-dimethylphenyl)benzene-1-sulfonamide
IUPAC Traditional name
2-bromo-N-(2,4-dimethylphenyl)benzenesulfonamide
Synonyms
2-Bromo-N-(2,4-dimethylphenyl)benzenesulfonamide
N-(2,4-Dimethylphenyl) 2-bromobenzenesulphonamide
2-Bromo-N-(2,4-dimethylphenyl)benzenesulphonamide 98%
CAS Number
941294-29-7
MDL Number
MFCD05617812
PubChem SID
162040419
PubChem CID
8190532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8190532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.428045  H Acceptors
H Donor LogD (pH = 5.5) 4.251995 
LogD (pH = 7.4) 4.0133843  Log P 4.2565064 
Molar Refractivity 80.5954 cm3 Polarizability 31.486368 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle