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

C23H27N3O4S — CID 2998247

IUPAC1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1C
InChIInChI=1S/C23H27N3O4S/c1-17-8-9-20(14-18(17)2)31(29,30)25-12-10-24(11-13-25)21-15-22(27)26(23(21)28)16-19-6-4-3-5-7-19/h3-9,14,21H,10-13,15-16H2,1-2H3
InChIKeyCNYKHWJPPNKXSN-UHFFFAOYSA-N
MW441.55 g/mol
LogP1.94
Rot. Bonds5

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

1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 2998247) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID2998247
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1C
InChIInChI=1S/C23H27N3O4S/c1-17-8-9-20(14-18(17)2)31(29,30)25-12-10-24(11-13-25)21-15-22(27)26(23(21)28)16-19-6-4-3-5-7-19/h3-9,14,21H,10-13,15-16H2,1-2H3
InChIKeyCNYKHWJPPNKXSN-UHFFFAOYSA-N
XLogP1.94
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-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

2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 57395449
(10aS)-2-[(4-methylphenyl)sulfonyl]-10,10a-dihydroimidazo[1,5-b]isoquinoline-1,3(2H,5H)-dione
CID 7619145
(1,3-Dihydro-isoindol-2-yl)-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-methanone
CID 648766
2-[3-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2550597
4-[2-[[2,5-Dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 2882239
3-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 3968690
N1-(2-methylbenzyl)-N2-(2-(1-(phenylsulfonyl)piperidin-2-yl)ethyl)oxalamide
CID 16829685
1-[(4-Methylphenyl)methyl]-4-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 24982278
(S)-N-methyl-1-(naphthalen-2-ylsulfonyl)-N-(1-phenethylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 44440054
(S)-N-methyl-1-(naphthalen-2-ylsulfonyl)-N-(1-(3-phenylpropyl)piperidin-4-yl)pyrrolidine-2-carboxamide
CID 44440055
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride
CID 56659162
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-ethyl-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 71737624

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione (CID 2998247) is 1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione is Cc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1C.
What is the InChIKey of 1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is CNYKHWJPPNKXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-17-8-9-20(14-18(17)2)31(29,30)25-12-10-24(11-13-25)21-15-22(27)26(23(21)28)16-19-6-4-3-5-7-19/h3-9,14,21H,10-13,15-16H2,1-2H3.
What are the key properties of 1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 441.55 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2998247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).