4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione

C20H22N2O4S — CID 4080996

IUPAC4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione
SMILESCc1ccc(C)c(S(=O)(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)c1
InChIInChI=1S/C20H22N2O4S/c1-15-8-9-16(2)18(12-15)27(25,26)21-13-19(23)22(20(24)14-21)11-10-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyZBLFMWVASJDGCD-UHFFFAOYSA-N
MW386.47 g/mol
LogP1.91
Rot. Bonds5

About 4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione

4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione (PubChem CID 4080996) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione
PubChem CID4080996
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione
SMILESCc1ccc(C)c(S(=O)(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)c1
InChIInChI=1S/C20H22N2O4S/c1-15-8-9-16(2)18(12-15)27(25,26)21-13-19(23)22(20(24)14-21)11-10-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyZBLFMWVASJDGCD-UHFFFAOYSA-N
XLogP1.91
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

1,4-Bis[(4-methylphenyl)sulfonyl]tetrahydropyrazine-2,5-dione
CID 285263
N~2~-methyl-N-(2-phenylethyl)-N~2~-(phenylsulfonyl)glycinamide
CID 2188522
N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2997535
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 3619774
1-[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7661857
2-(4-benzylpiperidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 9105795
N1-cyclopentyl-N2-(2-(1-((2,5-dimethylphenyl)sulfonyl)piperidin-2-yl)ethyl)oxalamide
CID 16829787
N1-((1-((2,5-dimethylphenyl)sulfonyl)pyrrolidin-2-yl)methyl)-N2-phenethyloxalamide
CID 16830012
N1-((3-((2,5-dimethylphenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)-N2-phenethyloxalamide
CID 18562572
1-(2-Phenylethyl)-4-(phenylsulfonyl)-2,6-piperazinedione
CID 1098321
N-(2-phenylethyl)-2-[4-(phenylsulfonyl)piperazinyl]acetamide
CID 6469048
1-[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 7921426

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione?
The IUPAC name of 4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione (CID 4080996) is 4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione?
The canonical SMILES for 4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione is Cc1ccc(C)c(S(=O)(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione?
The InChIKey is ZBLFMWVASJDGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-15-8-9-16(2)18(12-15)27(25,26)21-13-19(23)22(20(24)14-21)11-10-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3.
What are the key properties of 4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione?
4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione has a molecular weight of 386.47 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione is sourced from PubChem (CID 4080996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).