1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione

C18H24FN3O4S — CID 53007675

IUPAC1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione
SMILESCCS(=O)(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1
InChIInChI=1S/C18H24FN3O4S/c1-2-27(25,26)21-9-7-16(8-10-21)22-12-11-20(17(23)18(22)24)13-14-3-5-15(19)6-4-14/h3-6,16H,2,7-13H2,1H3
InChIKeyIWYQTFTUWBQGPS-UHFFFAOYSA-N
MW397.47 g/mol
LogP0.81
Rot. Bonds5

About 1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione

1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione (PubChem CID 53007675) has the molecular formula C18H24FN3O4S and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione
PubChem CID53007675
Molecular FormulaC18H24FN3O4S
Molecular Weight397.47 g/mol
Exact Mass397.15
IUPAC Name1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione
SMILESCCS(=O)(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1
InChIInChI=1S/C18H24FN3O4S/c1-2-27(25,26)21-9-7-16(8-10-21)22-12-11-20(17(23)18(22)24)13-14-3-5-15(19)6-4-14/h3-6,16H,2,7-13H2,1H3
InChIKeyIWYQTFTUWBQGPS-UHFFFAOYSA-N
XLogP0.81
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione (CID 53007675) is 1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione is CCS(=O)(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1.
What is the InChIKey of 1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione?
The InChIKey is IWYQTFTUWBQGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O4S/c1-2-27(25,26)21-9-7-16(8-10-21)22-12-11-20(17(23)18(22)24)13-14-3-5-15(19)6-4-14/h3-6,16H,2,7-13H2,1H3.
What are the key properties of 1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione?
1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione has a molecular weight of 397.47 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53007675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).