[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C22H21F3N2O6S — CID 4232932

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O6S/c23-22(24,25)17-4-6-18(7-5-17)26-20(28)15-33-21(29)10-3-16-1-8-19(9-2-16)34(30,31)27-11-13-32-14-12-27/h1-10H,11-15H2,(H,26,28)
InChIKeyJZDADELBVMBLFI-UHFFFAOYSA-N
MW498.48 g/mol
LogP2.92
Rot. Bonds7

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 4232932) has the molecular formula C22H21F3N2O6S and a molecular weight of 498.48 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID4232932
Molecular FormulaC22H21F3N2O6S
Molecular Weight498.48 g/mol
Exact Mass498.11
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O6S/c23-22(24,25)17-4-6-18(7-5-17)26-20(28)15-33-21(29)10-3-16-1-8-19(9-2-16)34(30,31)27-11-13-32-14-12-27/h1-10H,11-15H2,(H,26,28)
InChIKeyJZDADELBVMBLFI-UHFFFAOYSA-N
XLogP2.92
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42003989
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41359225
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42005812
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357545
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42003804
[2-(carbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4998576
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 46790623
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8760066
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2434079
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6027216

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 4232932) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is O=C(COC(=O)C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is JZDADELBVMBLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O6S/c23-22(24,25)17-4-6-18(7-5-17)26-20(28)15-33-21(29)10-3-16-1-8-19(9-2-16)34(30,31)27-11-13-32-14-12-27/h1-10H,11-15H2,(H,26,28).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 498.48 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 4232932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).