3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione

C15H19N3O4S — CID 2979076

IUPAC3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCS(=O)(=O)c1ccc(N2CCN(C3CC(=O)NC3=O)CC2)cc1
InChIInChI=1S/C15H19N3O4S/c1-23(21,22)12-4-2-11(3-5-12)17-6-8-18(9-7-17)13-10-14(19)16-15(13)20/h2-5,13H,6-10H2,1H3,(H,16,19,20)
InChIKeyXDLBZEJMMGXJNB-UHFFFAOYSA-N
MW337.40 g/mol
LogP-0.37
Rot. Bonds3

About 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione

3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 2979076) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID2979076
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCS(=O)(=O)c1ccc(N2CCN(C3CC(=O)NC3=O)CC2)cc1
InChIInChI=1S/C15H19N3O4S/c1-23(21,22)12-4-2-11(3-5-12)17-6-8-18(9-7-17)13-10-14(19)16-15(13)20/h2-5,13H,6-10H2,1H3,(H,16,19,20)
InChIKeyXDLBZEJMMGXJNB-UHFFFAOYSA-N
XLogP-0.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 2979076) is 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione is CS(=O)(=O)c1ccc(N2CCN(C3CC(=O)NC3=O)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is XDLBZEJMMGXJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-23(21,22)12-4-2-11(3-5-12)17-6-8-18(9-7-17)13-10-14(19)16-15(13)20/h2-5,13H,6-10H2,1H3,(H,16,19,20).
What are the key properties of 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 337.40 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2979076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).