Home > Compound List > Compound details
680618-12-6 molecular structure
click picture or here to close

2-ethoxy-5-[(pyrrolidine-1-carbonyl)amino]benzene-1-sulfonyl chloride

ChemBase ID: 797950
Molecular Formular: C13H17ClN2O4S
Molecular Mass: 332.80308
Monoisotopic Mass: 332.05975571
SMILES and InChIs

SMILES:
c1(c(ccc(c1)NC(=O)N1CCCC1)OCC)S(=O)(=O)Cl
Canonical SMILES:
CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)N1CCCC1
InChI:
InChI=1S/C13H17ClN2O4S/c1-2-20-11-6-5-10(9-12(11)21(14,18)19)15-13(17)16-7-3-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)
InChIKey:
KYVQCVBMLZMRKL-UHFFFAOYSA-N

Cite this record

CBID:797950 http://www.chembase.cn/molecule-797950.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethoxy-5-[(pyrrolidine-1-carbonyl)amino]benzene-1-sulfonyl chloride
IUPAC Traditional name
2-ethoxy-5-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride
Synonyms
2-Ethoxy-5-[(pyrrolidine-1-carbonyl)-amino]-benzenesulfonyl chloride
CAS Number
680618-12-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10116 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10116 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.372358  H Acceptors
H Donor LogD (pH = 5.5) 1.8759999 
LogD (pH = 7.4) 1.8759996  Log P 1.8759999 
Molar Refractivity 82.3381 cm3 Polarizability 31.646177 Å3
Polar Surface Area 75.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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