(3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione

C25H30N3O5S+ — CID 2484111

IUPAC(3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)C2=O)cc1
InChIInChI=1S/C25H29N3O5S/c1-16-13-17(2)24(18(3)14-16)34(32,33)27-11-9-26(10-12-27)22-15-23(30)28(25(22)31)21-7-5-20(6-8-21)19(4)29/h5-8,13-14,22H,9-12,15H2,1-4H3/p+1/t22-/m0/s1
InChIKeySVQCBFUPVAJVJF-QFIPXVFZSA-O
MW484.60 g/mol
LogP1.04
Rot. Bonds5

About (3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione

(3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 2484111) has the molecular formula C25H30N3O5S+ and a molecular weight of 484.60 g/mol. Its IUPAC name is (3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID2484111
Molecular FormulaC25H30N3O5S+
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name(3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)C2=O)cc1
InChIInChI=1S/C25H29N3O5S/c1-16-13-17(2)24(18(3)14-16)34(32,33)27-11-9-26(10-12-27)22-15-23(30)28(25(22)31)21-7-5-20(6-8-21)19(4)29/h5-8,13-14,22H,9-12,15H2,1-4H3/p+1/t22-/m0/s1
InChIKeySVQCBFUPVAJVJF-QFIPXVFZSA-O
XLogP1.04
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-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

(3R)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2484119
(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7193479
(3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7481953
(3S)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108662
(3R)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108664
(3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 2091778
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2117600
(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2122868
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2116340
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 2484111) is (3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione is CC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is SVQCBFUPVAJVJF-QFIPXVFZSA-O. The full InChI is InChI=1S/C25H29N3O5S/c1-16-13-17(2)24(18(3)14-16)34(32,33)27-11-9-26(10-12-27)22-15-23(30)28(25(22)31)21-7-5-20(6-8-21)19(4)29/h5-8,13-14,22H,9-12,15H2,1-4H3/p+1/t22-/m0/s1.
What are the key properties of (3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 484.60 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2484111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).