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

C24H29N3O4S — CID 3968690

IUPAC3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(CCc4ccccc4)C3=O)CC2)cc1C
InChIInChI=1S/C24H29N3O4S/c1-18-8-9-21(16-19(18)2)32(30,31)26-14-12-25(13-15-26)22-17-23(28)27(24(22)29)11-10-20-6-4-3-5-7-20/h3-9,16,22H,10-15,17H2,1-2H3
InChIKeyXCLXRMCOQFFYSP-UHFFFAOYSA-N
MW455.58 g/mol
LogP1.98
Rot. Bonds6

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

3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (PubChem CID 3968690) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
PubChem CID3968690
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(CCc4ccccc4)C3=O)CC2)cc1C
InChIInChI=1S/C24H29N3O4S/c1-18-8-9-21(16-19(18)2)32(30,31)26-14-12-25(13-15-26)22-17-23(28)27(24(22)29)11-10-20-6-4-3-5-7-20/h3-9,16,22H,10-15,17H2,1-2H3
InChIKeyXCLXRMCOQFFYSP-UHFFFAOYSA-N
XLogP1.98
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.98
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-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (CID 3968690) is 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione is Cc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(CCc4ccccc4)C3=O)CC2)cc1C.
What is the InChIKey of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The InChIKey is XCLXRMCOQFFYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-18-8-9-21(16-19(18)2)32(30,31)26-14-12-25(13-15-26)22-17-23(28)27(24(22)29)11-10-20-6-4-3-5-7-20/h3-9,16,22H,10-15,17H2,1-2H3.
What are the key properties of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione has a molecular weight of 455.58 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3968690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).