1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one

C16H23FN2O3S — CID 110629304

IUPAC1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O3S/c1-23(21,22)13-7-16(20)19-11-9-18(10-12-19)8-6-14-2-4-15(17)5-3-14/h2-5H,6-13H2,1H3
InChIKeyMNPREQCPTBPMQU-UHFFFAOYSA-N
MW342.44 g/mol
LogP0.95
Rot. Bonds6

About 1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one

1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 110629304) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID110629304
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O3S/c1-23(21,22)13-7-16(20)19-11-9-18(10-12-19)8-6-14-2-4-15(17)5-3-14/h2-5H,6-13H2,1H3
InChIKeyMNPREQCPTBPMQU-UHFFFAOYSA-N
XLogP0.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]pentan-1-one
CID 110290585
1-[4-[3-(4-fluorophenyl)propyl]piperazin-1-yl]butan-1-one
CID 110413582
5-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-2-methyl-4H-pyrazol-3-one
CID 75395070
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
4-[2-(4-fluorophenyl)ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110290641
[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110290644
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 110610609
3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one
CID 110611427
4-[3-(4-fluorophenyl)propanoyl]-N-methylpiperazine-1-sulfonamide
CID 110611459
3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one
CID 72687189
N-[(4-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113139306
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110308630

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one (CID 110629304) is 1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is MNPREQCPTBPMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-23(21,22)13-7-16(20)19-11-9-18(10-12-19)8-6-14-2-4-15(17)5-3-14/h2-5H,6-13H2,1H3.
What are the key properties of 1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 342.44 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 110629304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).