Home > Compound List > Compound details
1084-12-4 molecular structure
click picture or here to close

N-(5-bromopyridin-3-yl)benzenesulfonamide

ChemBase ID: 298580
Molecular Formular: C11H9BrN2O2S
Molecular Mass: 313.17036
Monoisotopic Mass: 311.95681054
SMILES and InChIs

SMILES:
c1ccc(cc1)S(=O)(=O)Nc1cc(cnc1)Br
Canonical SMILES:
Brc1cncc(c1)NS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C11H9BrN2O2S/c12-9-6-10(8-13-7-9)14-17(15,16)11-4-2-1-3-5-11/h1-8,14H
InChIKey:
XLJAZXQDSCVIJT-UHFFFAOYSA-N

Cite this record

CBID:298580 http://www.chembase.cn/molecule-298580.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(5-bromopyridin-3-yl)benzenesulfonamide
IUPAC Traditional name
N-(5-bromopyridin-3-yl)benzenesulfonamide
Synonyms
5-Bromo-3-(phenylsulfonamido)pyridine
N-(5-Bromo-3-pyridyl)benzenesulfonamide
N-(5-溴-3-吡啶基)苯磺酰胺
CAS Number
1084-12-4
MDL Number
MFCD17169878
PubChem SID
180684111
PubChem CID
57843412

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H54236 external link Add to cart Please log in.
Data Source Data ID
PubChem 57843412 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.118317  H Acceptors
H Donor LogD (pH = 5.5) 2.0027962 
LogD (pH = 7.4) 1.6333642  Log P 2.0119913 
Molar Refractivity 68.3561 cm3 Polarizability 27.15441 Å3
Polar Surface Area 59.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
196-197°C 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 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
96% 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