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680618-02-4 molecular structure
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5-(4-cyanobenzamido)-2-ethoxybenzene-1-sulfonyl chloride

ChemBase ID: 798049
Molecular Formular: C16H13ClN2O4S
Molecular Mass: 364.80342
Monoisotopic Mass: 364.02845559
SMILES and InChIs

SMILES:
c1(c(ccc(c1)NC(=O)c1ccc(cc1)C#N)OCC)S(=O)(=O)Cl
Canonical SMILES:
CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)c1ccc(cc1)C#N
InChI:
InChI=1S/C16H13ClN2O4S/c1-2-23-14-8-7-13(9-15(14)24(17,21)22)19-16(20)12-5-3-11(10-18)4-6-12/h3-9H,2H2,1H3,(H,19,20)
InChIKey:
HTEWIFIYUSISGY-UHFFFAOYSA-N

Cite this record

CBID:798049 http://www.chembase.cn/molecule-798049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-cyanobenzamido)-2-ethoxybenzene-1-sulfonyl chloride
IUPAC Traditional name
5-(4-cyanobenzamido)-2-ethoxybenzenesulfonyl chloride
Synonyms
5-(4-Cyano-benzoylamino)-2-ethoxy-benzenesulfonyl chloride
CAS Number
680618-02-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10293 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10293 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.719419  H Acceptors
H Donor LogD (pH = 5.5) 3.0666664 
LogD (pH = 7.4) 3.0666468  Log P 3.0666666 
Molar Refractivity 92.7191 cm3 Polarizability 35.22462 Å3
Polar Surface Area 96.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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