(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one

C17H20ClF3N2O3S — CID 56533967

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCS(=O)(=O)CCN1CCN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20ClF3N2O3S/c1-27(25,26)11-10-22-6-8-23(9-7-22)16(24)5-3-13-2-4-15(18)14(12-13)17(19,20)21/h2-5,12H,6-11H2,1H3/b5-3+
InChIKeyPISHEOFMKPSANI-HWKANZROSA-N
MW424.87 g/mol
LogP2.56
Rot. Bonds5

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 56533967) has the molecular formula C17H20ClF3N2O3S and a molecular weight of 424.87 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID56533967
Molecular FormulaC17H20ClF3N2O3S
Molecular Weight424.87 g/mol
Exact Mass424.08
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCS(=O)(=O)CCN1CCN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20ClF3N2O3S/c1-27(25,26)11-10-22-6-8-23(9-7-22)16(24)5-3-13-2-4-15(18)14(12-13)17(19,20)21/h2-5,12H,6-11H2,1H3/b5-3+
InChIKeyPISHEOFMKPSANI-HWKANZROSA-N
XLogP2.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one (CID 56533967) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one is CS(=O)(=O)CCN1CCN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PISHEOFMKPSANI-HWKANZROSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3S/c1-27(25,26)11-10-22-6-8-23(9-7-22)16(24)5-3-13-2-4-15(18)14(12-13)17(19,20)21/h2-5,12H,6-11H2,1H3/b5-3+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 424.87 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 56533967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).