Home > Compound List > Compound details
749806-66-4 molecular structure
click picture or here to close

pyridin-3-ylmethanesulfonamide

ChemBase ID: 271554
Molecular Formular: C6H8N2O2S
Molecular Mass: 172.20492
Monoisotopic Mass: 172.03064851
SMILES and InChIs

SMILES:
S(=O)(=O)(Cc1cnccc1)N
Canonical SMILES:
NS(=O)(=O)Cc1cccnc1
InChI:
InChI=1S/C6H8N2O2S/c7-11(9,10)5-6-2-1-3-8-4-6/h1-4H,5H2,(H2,7,9,10)
InChIKey:
AMSCUQGYIGXFOH-UHFFFAOYSA-N

Cite this record

CBID:271554 http://www.chembase.cn/molecule-271554.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridin-3-ylmethanesulfonamide
(pyridin-3-yl)methanesulfonamide
IUPAC Traditional name
pyridin-3-ylmethanesulfonamide
Synonyms
pyridin-3-ylmethanesulfonamide
CAS Number
749806-66-4
MDL Number
MFCD08436677
PubChem SID
164327464
PubChem CID
33695611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 33695611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.679097  H Acceptors
H Donor LogD (pH = 5.5) -0.9449706 
LogD (pH = 7.4) -0.8774181  Log P -0.8762596 
Molar Refractivity 40.6464 cm3 Polarizability 16.627773 Å3
Polar Surface Area 73.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
154 - 156°C expand Show data source
Hydrophobicity(logP)
-1.223 expand Show data source
Purity
95% expand Show data source
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