[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C17H21F3N2O5S — CID 2578921

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C17H21F3N2O5S/c1-3-22(4-2)28(25,26)14-8-5-13(6-9-14)7-10-16(24)27-11-15(23)21-12-17(18,19)20/h5-10H,3-4,11-12H2,1-2H3,(H,21,23)/b10-7+
InChIKeyYVFPPIDBGRFRDX-JXMROGBWSA-N
MW422.43 g/mol
LogP1.95
Rot. Bonds9

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 2578921) has the molecular formula C17H21F3N2O5S and a molecular weight of 422.43 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID2578921
Molecular FormulaC17H21F3N2O5S
Molecular Weight422.43 g/mol
Exact Mass422.11
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C17H21F3N2O5S/c1-3-22(4-2)28(25,26)14-8-5-13(6-9-14)7-10-16(24)27-11-15(23)21-12-17(18,19)20/h5-10H,3-4,11-12H2,1-2H3,(H,21,23)/b10-7+
InChIKeyYVFPPIDBGRFRDX-JXMROGBWSA-N
XLogP1.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-anilino-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579080
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579057
(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 55315296
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 42120681
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 41144436
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2358515
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4795529
2-(4-ethoxyphenoxy)ethyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4566695
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 31114886
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 6116132
(4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 3978081
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954365

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 2578921) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is YVFPPIDBGRFRDX-JXMROGBWSA-N. The full InChI is InChI=1S/C17H21F3N2O5S/c1-3-22(4-2)28(25,26)14-8-5-13(6-9-14)7-10-16(24)27-11-15(23)21-12-17(18,19)20/h5-10H,3-4,11-12H2,1-2H3,(H,21,23)/b10-7+.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 422.43 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2578921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).