[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C21H19F3N2O6S — CID 2398414

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H19F3N2O6S/c22-16-6-7-17(21(24)20(16)23)25-18(27)13-32-19(28)8-3-14-1-4-15(5-2-14)33(29,30)26-9-11-31-12-10-26/h1-8H,9-13H2,(H,25,27)/b8-3+
InChIKeyYHMLIOYFYUXJGC-FPYGCLRLSA-N
MW484.45 g/mol
LogP2.32
Rot. Bonds7

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 2398414) has the molecular formula C21H19F3N2O6S and a molecular weight of 484.45 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID2398414
Molecular FormulaC21H19F3N2O6S
Molecular Weight484.45 g/mol
Exact Mass484.09
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H19F3N2O6S/c22-16-6-7-17(21(24)20(16)23)25-18(27)13-32-19(28)8-3-14-1-4-15(5-2-14)33(29,30)26-9-11-31-12-10-26/h1-8H,9-13H2,(H,25,27)/b8-3+
InChIKeyYHMLIOYFYUXJGC-FPYGCLRLSA-N
XLogP2.32
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 2398414) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is YHMLIOYFYUXJGC-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H19F3N2O6S/c22-16-6-7-17(21(24)20(16)23)25-18(27)13-32-19(28)8-3-14-1-4-15(5-2-14)33(29,30)26-9-11-31-12-10-26/h1-8H,9-13H2,(H,25,27)/b8-3+.
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 484.45 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 2398414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).