3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one

C17H23FN2O3S — CID 72687189

IUPAC3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one
SMILESCC(=CC(=O)N1CCN(CCS(C)(=O)=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O3S/c1-14(15-3-5-16(18)6-4-15)13-17(21)20-9-7-19(8-10-20)11-12-24(2,22)23/h3-6,13H,7-12H2,1-2H3
InChIKeyZPMDUFSECMSLTI-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.42
Rot. Bonds5

About 3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one

3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one (PubChem CID 72687189) has the molecular formula C17H23FN2O3S and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one
PubChem CID72687189
Molecular FormulaC17H23FN2O3S
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one
SMILESCC(=CC(=O)N1CCN(CCS(C)(=O)=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O3S/c1-14(15-3-5-16(18)6-4-15)13-17(21)20-9-7-19(8-10-20)11-12-24(2,22)23/h3-6,13H,7-12H2,1-2H3
InChIKeyZPMDUFSECMSLTI-UHFFFAOYSA-N
XLogP1.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.42
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-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
CID 72687142
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 110629304
(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657
(4-ethylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94063036
(E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
CID 110617877
[3-[(4-fluorophenyl)methoxy]phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572417
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56534050
(5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
CID 134704091
1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine
CID 75434457
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
CID 56533967
[1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572095
8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 154775335

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one (CID 72687189) is 3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one is CC(=CC(=O)N1CCN(CCS(C)(=O)=O)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one?
The InChIKey is ZPMDUFSECMSLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3S/c1-14(15-3-5-16(18)6-4-15)13-17(21)20-9-7-19(8-10-20)11-12-24(2,22)23/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one?
3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one has a molecular weight of 354.45 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 72687189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).