(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide

C21H20F3N3O4S — CID 25469691

IUPAC(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)14-25-32(30,31)18-10-6-16(7-11-18)26-19(28)12-5-15-3-8-17(9-4-15)27-13-1-2-20(27)29/h3-12,25H,1-2,13-14H2,(H,26,28)/b12-5+
InChIKeyMIUFVFSMVLWAAM-LFYBBSHMSA-N
MW467.47 g/mol
LogP3.31
Rot. Bonds7

About (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide

(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 25469691) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID25469691
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)14-25-32(30,31)18-10-6-16(7-11-18)26-19(28)12-5-15-3-8-17(9-4-15)27-13-1-2-20(27)29/h3-12,25H,1-2,13-14H2,(H,26,28)/b12-5+
InChIKeyMIUFVFSMVLWAAM-LFYBBSHMSA-N
XLogP3.31
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549
(E)-N-[4-(diethylamino)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46410099
N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 72685032
(E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 27838110
(E)-N-[3-(tert-butylsulfamoyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26115841
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748149
(E)-3-thiophen-2-yl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide
CID 9474835
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46698969
(E)-N-(2-methylsulfonylethyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 60573919
4-(2-oxopyrrolidin-1-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 8823939
N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 76879492
N-(4-methylsulfanylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]acetamide
CID 9180389

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide (CID 25469691) is (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1.
What is the InChIKey of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is MIUFVFSMVLWAAM-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c22-21(23,24)14-25-32(30,31)18-10-6-16(7-11-18)26-19(28)12-5-15-3-8-17(9-4-15)27-13-1-2-20(27)29/h3-12,25H,1-2,13-14H2,(H,26,28)/b12-5+.
What are the key properties of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 467.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 25469691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).