(E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C17H20F3N3O4S — CID 176761320

IUPAC(E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCS(=O)(=O)N1CCN(C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H20F3N3O4S/c1-28(26,27)23-10-8-22(9-11-23)16(25)12-21-15(24)7-4-13-2-5-14(6-3-13)17(18,19)20/h2-7H,8-12H2,1H3,(H,21,24)/b7-4+
InChIKeyXCBOMOYPJLJSBX-QPJJXVBHSA-N
MW419.43 g/mol
LogP0.94
Rot. Bonds5

About (E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176761320) has the molecular formula C17H20F3N3O4S and a molecular weight of 419.43 g/mol. Its IUPAC name is (E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176761320
Molecular FormulaC17H20F3N3O4S
Molecular Weight419.43 g/mol
Exact Mass419.11
IUPAC Name(E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCS(=O)(=O)N1CCN(C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H20F3N3O4S/c1-28(26,27)23-10-8-22(9-11-23)16(25)12-21-15(24)7-4-13-2-5-14(6-3-13)17(18,19)20/h2-7H,8-12H2,1H3,(H,21,24)/b7-4+
InChIKeyXCBOMOYPJLJSBX-QPJJXVBHSA-N
XLogP0.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 50.94
H-Bond Donors ≤ 51
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-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
CID 155194895
(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761354
(E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734310
(E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734344
tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 169107890
(E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide
CID 9496389
tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 176761346
(E)-N-[2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734286
(E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55636558
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 46650663
N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 26778544
2-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]furan-3-carboxamide
CID 55834295

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176761320) is (E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CS(=O)(=O)N1CCN(C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is XCBOMOYPJLJSBX-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H20F3N3O4S/c1-28(26,27)23-10-8-22(9-11-23)16(25)12-21-15(24)7-4-13-2-5-14(6-3-13)17(18,19)20/h2-7H,8-12H2,1H3,(H,21,24)/b7-4+.
What are the key properties of (E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 419.43 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176761320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).