3-[4-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione

C23H27N3O5S — CID 2998582

IUPAC3-[4-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C23H27N3O5S/c1-31-19-9-7-18(8-10-19)11-12-26-22(27)17-21(23(26)28)24-13-15-25(16-14-24)32(29,30)20-5-3-2-4-6-20/h2-10,21H,11-17H2,1H3
InChIKeyHILXRRMXESEBBW-UHFFFAOYSA-N
MW457.55 g/mol
LogP1.37
Rot. Bonds7

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

3-[4-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione (PubChem CID 2998582) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione
PubChem CID2998582
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name3-[4-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C23H27N3O5S/c1-31-19-9-7-18(8-10-19)11-12-26-22(27)17-21(23(26)28)24-13-15-25(16-14-24)32(29,30)20-5-3-2-4-6-20/h2-10,21H,11-17H2,1H3
InChIKeyHILXRRMXESEBBW-UHFFFAOYSA-N
XLogP1.37
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 51.37
H-Bond Donors ≤ 50
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-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione (CID 2998582) is 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione is COc1ccc(CCN2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is HILXRRMXESEBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-31-19-9-7-18(8-10-19)11-12-26-22(27)17-21(23(26)28)24-13-15-25(16-14-24)32(29,30)20-5-3-2-4-6-20/h2-10,21H,11-17H2,1H3.
What are the key properties of 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione?
3-[4-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 457.55 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2998582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).