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

C21H22ClN3O5S — CID 3573646

IUPAC3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1
InChIInChI=1S/C21H22ClN3O5S/c1-30-17-6-4-16(5-7-17)25-20(26)14-19(21(25)27)23-10-12-24(13-11-23)31(28,29)18-8-2-15(22)3-9-18/h2-9,19H,10-14H2,1H3
InChIKeyIAYFRYNJSFYLEH-UHFFFAOYSA-N
MW463.94 g/mol
LogP1.99
Rot. Bonds5

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

3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 3573646) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID3573646
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1
InChIInChI=1S/C21H22ClN3O5S/c1-30-17-6-4-16(5-7-17)25-20(26)14-19(21(25)27)23-10-12-24(13-11-23)31(28,29)18-8-2-15(22)3-9-18/h2-9,19H,10-14H2,1H3
InChIKeyIAYFRYNJSFYLEH-UHFFFAOYSA-N
XLogP1.99
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 51.99
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-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 3573646) is 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is IAYFRYNJSFYLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-30-17-6-4-16(5-7-17)25-20(26)14-19(21(25)27)23-10-12-24(13-11-23)31(28,29)18-8-2-15(22)3-9-18/h2-9,19H,10-14H2,1H3.
What are the key properties of 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 463.94 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3573646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).