2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C22H23N3O5S — CID 2457717

IUPAC2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C22H23N3O5S/c1-16-6-8-17(9-7-16)31(29,30)24-14-12-23(13-15-24)20(26)10-11-25-21(27)18-4-2-3-5-19(18)22(25)28/h2-9H,10-15H2,1H3
InChIKeyCLNOJFISYNEHGU-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.51
Rot. Bonds5

About 2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 2457717) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID2457717
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C22H23N3O5S/c1-16-6-8-17(9-7-16)31(29,30)24-14-12-23(13-15-24)20(26)10-11-25-21(27)18-4-2-3-5-19(18)22(25)28/h2-9H,10-15H2,1H3
InChIKeyCLNOJFISYNEHGU-UHFFFAOYSA-N
XLogP1.51
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 2457717) is 2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is CLNOJFISYNEHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-16-6-8-17(9-7-16)31(29,30)24-14-12-23(13-15-24)20(26)10-11-25-21(27)18-4-2-3-5-19(18)22(25)28/h2-9H,10-15H2,1H3.
What are the key properties of 2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 441.51 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 2457717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).