3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one

C16H20F2N2O3S — CID 72687142

IUPAC3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCS(=O)(=O)CCN1CCN(C(=O)C=Cc2c(F)cccc2F)CC1
InChIInChI=1S/C16H20F2N2O3S/c1-24(22,23)12-11-19-7-9-20(10-8-19)16(21)6-5-13-14(17)3-2-4-15(13)18/h2-6H,7-12H2,1H3
InChIKeyJNLXWSLLDRJESD-UHFFFAOYSA-N
MW358.41 g/mol
LogP1.17
Rot. Bonds5

About 3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one

3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 72687142) has the molecular formula C16H20F2N2O3S and a molecular weight of 358.41 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID72687142
Molecular FormulaC16H20F2N2O3S
Molecular Weight358.41 g/mol
Exact Mass358.12
IUPAC Name3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCS(=O)(=O)CCN1CCN(C(=O)C=Cc2c(F)cccc2F)CC1
InChIInChI=1S/C16H20F2N2O3S/c1-24(22,23)12-11-19-7-9-20(10-8-19)16(21)6-5-13-14(17)3-2-4-15(13)18/h2-6H,7-12H2,1H3
InChIKeyJNLXWSLLDRJESD-UHFFFAOYSA-N
XLogP1.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.17
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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Related Compounds

3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one
CID 72687189
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
CID 56533967
[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533673
(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9105628
(E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 55704218
1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone
CID 95753443
(2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one
CID 23657966
(3-bromophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753438
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 126778667
(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 115342682
(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one (CID 72687142) is 3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one is CS(=O)(=O)CCN1CCN(C(=O)C=Cc2c(F)cccc2F)CC1.
What is the InChIKey of 3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JNLXWSLLDRJESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3S/c1-24(22,23)12-11-19-7-9-20(10-8-19)16(21)6-5-13-14(17)3-2-4-15(13)18/h2-6H,7-12H2,1H3.
What are the key properties of 3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one?
3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 358.41 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 72687142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).