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

C17H19F3N2O5S — CID 46650663

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCS(=O)(=O)N1CCN(C(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F3N2O5S/c1-28(25,26)22-9-7-21(8-10-22)15(23)12-27-16(24)6-5-13-3-2-4-14(11-13)17(18,19)20/h2-6,11H,7-10,12H2,1H3/b6-5+
InChIKeyBVWPFEIADWZYPF-AATRIKPKSA-N
MW420.41 g/mol
LogP1.37
Rot. Bonds5

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

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 46650663) has the molecular formula C17H19F3N2O5S and a molecular weight of 420.41 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID46650663
Molecular FormulaC17H19F3N2O5S
Molecular Weight420.41 g/mol
Exact Mass420.10
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCS(=O)(=O)N1CCN(C(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F3N2O5S/c1-28(25,26)22-9-7-21(8-10-22)15(23)12-27-16(24)6-5-13-3-2-4-14(11-13)17(18,19)20/h2-6,11H,7-10,12H2,1H3/b6-5+
InChIKeyBVWPFEIADWZYPF-AATRIKPKSA-N
XLogP1.37
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4784363
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 27878282
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55397103
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 9020017
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5217629
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (2E,4E)-hexa-2,4-dienoate
CID 9230780
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 42965375
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 34854841
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 26752400

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 46650663) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CS(=O)(=O)N1CCN(C(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is BVWPFEIADWZYPF-AATRIKPKSA-N. The full InChI is InChI=1S/C17H19F3N2O5S/c1-28(25,26)22-9-7-21(8-10-22)15(23)12-27-16(24)6-5-13-3-2-4-14(11-13)17(18,19)20/h2-6,11H,7-10,12H2,1H3/b6-5+.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 420.41 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 46650663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).