[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C22H22BrF3N2O4S — CID 2352639

IUPAC[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C22H22BrF3N2O4S/c1-14-10-16(23)3-5-19(14)33-13-21(30)32-12-20(29)27-17-11-15(22(24,25)26)2-4-18(17)28-6-8-31-9-7-28/h2-5,10-11H,6-9,12-13H2,1H3,(H,27,29)
InChIKeyOCNLQHNNRHRMPV-UHFFFAOYSA-N
MW547.39 g/mol
LogP4.89
Rot. Bonds7

About [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2352639) has the molecular formula C22H22BrF3N2O4S and a molecular weight of 547.39 g/mol. Its IUPAC name is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2352639
Molecular FormulaC22H22BrF3N2O4S
Molecular Weight547.39 g/mol
Exact Mass546.04
IUPAC Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C22H22BrF3N2O4S/c1-14-10-16(23)3-5-19(14)33-13-21(30)32-12-20(29)27-17-11-15(22(24,25)26)2-4-18(17)28-6-8-31-9-7-28/h2-5,10-11H,6-9,12-13H2,1H3,(H,27,29)
InChIKeyOCNLQHNNRHRMPV-UHFFFAOYSA-N
XLogP4.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.39
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate with MolForge

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Related Compounds

CID 12006230
CID 12006230
N-[2-morpholino-5-(trifluoromethyl)phenyl]-2-(o-tolylthio)acetamide
CID 24686745
[2-(2,5-Difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2364697
[2-[4-(Diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid
CID 2356440
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide
CID 2126492
2-[(4-methylphenyl)thio]-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]acetamide
CID 2236029
2-(4-bromophenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 2336784
[2-Oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2350075
2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 2463667
[2-[2-Morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 5212783
[2-(3-Fluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 7784791
[2-(4-Fluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 7784822

Frequently Asked Questions

What is the IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2352639) is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is OCNLQHNNRHRMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N2O4S/c1-14-10-16(23)3-5-19(14)33-13-21(30)32-12-20(29)27-17-11-15(22(24,25)26)2-4-18(17)28-6-8-31-9-7-28/h2-5,10-11H,6-9,12-13H2,1H3,(H,27,29).
What are the key properties of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 547.39 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2352639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).