3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione

C22H24ClN3O4S — CID 3000157

IUPAC3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C22H24ClN3O4S/c23-18-6-8-19(9-7-18)31(29,30)25-14-12-24(13-15-25)20-16-21(27)26(22(20)28)11-10-17-4-2-1-3-5-17/h1-9,20H,10-16H2
InChIKeyAQGTVXNWDPYSLF-UHFFFAOYSA-N
MW461.97 g/mol
LogP2.02
Rot. Bonds6

About 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione

3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (PubChem CID 3000157) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
PubChem CID3000157
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C22H24ClN3O4S/c23-18-6-8-19(9-7-18)31(29,30)25-14-12-24(13-15-25)20-16-21(27)26(22(20)28)11-10-17-4-2-1-3-5-17/h1-9,20H,10-16H2
InChIKeyAQGTVXNWDPYSLF-UHFFFAOYSA-N
XLogP2.02
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (CID 3000157) is 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione is O=C1CC(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The InChIKey is AQGTVXNWDPYSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c23-18-6-8-19(9-7-18)31(29,30)25-14-12-24(13-15-25)20-16-21(27)26(22(20)28)11-10-17-4-2-1-3-5-17/h1-9,20H,10-16H2.
What are the key properties of 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione has a molecular weight of 461.97 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3000157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).