[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C23H25F3N2O6S — CID 5212783

IUPAC[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1
InChIInChI=1S/C23H25F3N2O6S/c1-16-2-5-18(6-3-16)35(31,32)13-8-22(30)34-15-21(29)27-19-14-17(23(24,25)26)4-7-20(19)28-9-11-33-12-10-28/h2-7,14H,8-13,15H2,1H3,(H,27,29)
InChIKeyZMIBVGSWYISPDT-UHFFFAOYSA-N
MW514.52 g/mol
LogP3.20
Rot. Bonds8

About [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 5212783) has the molecular formula C23H25F3N2O6S and a molecular weight of 514.52 g/mol. Its IUPAC name is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID5212783
Molecular FormulaC23H25F3N2O6S
Molecular Weight514.52 g/mol
Exact Mass514.14
IUPAC Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1
InChIInChI=1S/C23H25F3N2O6S/c1-16-2-5-18(6-3-16)35(31,32)13-8-22(30)34-15-21(29)27-19-14-17(23(24,25)26)4-7-20(19)28-9-11-33-12-10-28/h2-7,14H,8-13,15H2,1H3,(H,27,29)
InChIKeyZMIBVGSWYISPDT-UHFFFAOYSA-N
XLogP3.20
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(2-methylphenyl)sulfanylacetate
CID 2434543
2-[(4-methylphenyl)sulfanyl]-N-[2-(4-morpholinyl)phenyl]acetamide
CID 847697
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2079114
4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2089202
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495895
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496008
N-(3-methylphenyl)-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetamide
CID 24687588
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687965
[2-(5-Fluoro-2-methylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 9119695
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16291915
[2-(N-methylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495976
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 3000180

Frequently Asked Questions

What is the IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 5212783) is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1.
What is the InChIKey of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is ZMIBVGSWYISPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O6S/c1-16-2-5-18(6-3-16)35(31,32)13-8-22(30)34-15-21(29)27-19-14-17(23(24,25)26)4-7-20(19)28-9-11-33-12-10-28/h2-7,14H,8-13,15H2,1H3,(H,27,29).
What are the key properties of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 514.52 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 5212783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).