ethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate

C20H19ClF3NO6S — CID 86593588

IUPACethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C20H19ClF3NO6S/c1-2-30-18(26)12-31-14-4-7-15(8-5-14)32(28,29)16-6-3-13(17(21)11-16)9-10-25-19(27)20(22,23)24/h3-8,11H,2,9-10,12H2,1H3,(H,25,27)
InChIKeyAOKGTJSBHMCNFO-UHFFFAOYSA-N
MW493.89 g/mol
LogP3.34
Rot. Bonds9

About ethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate

ethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate (PubChem CID 86593588) has the molecular formula C20H19ClF3NO6S and a molecular weight of 493.89 g/mol. Its IUPAC name is ethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate
PubChem CID86593588
Molecular FormulaC20H19ClF3NO6S
Molecular Weight493.89 g/mol
Exact Mass493.06
IUPAC Nameethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C20H19ClF3NO6S/c1-2-30-18(26)12-31-14-4-7-15(8-5-14)32(28,29)16-6-3-13(17(21)11-16)9-10-25-19(27)20(22,23)24/h3-8,11H,2,9-10,12H2,1H3,(H,25,27)
InChIKeyAOKGTJSBHMCNFO-UHFFFAOYSA-N
XLogP3.34
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.89
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate (CID 86593588) is ethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate is CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of ethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate?
The InChIKey is AOKGTJSBHMCNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO6S/c1-2-30-18(26)12-31-14-4-7-15(8-5-14)32(28,29)16-6-3-13(17(21)11-16)9-10-25-19(27)20(22,23)24/h3-8,11H,2,9-10,12H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate?
ethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate has a molecular weight of 493.89 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-chloro-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenoxy]acetate is sourced from PubChem (CID 86593588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).