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

C25H31N3O4S — CID 2110216

IUPAC(3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
SMILESCc1cc(C)c(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)c(C)c1
InChIInChI=1S/C25H31N3O4S/c1-16-13-19(4)24(20(5)14-16)33(31,32)27-11-9-26(10-12-27)21-15-22(29)28(25(21)30)23-17(2)7-6-8-18(23)3/h6-8,13-14,21H,9-12,15H2,1-5H3/t21-/m0/s1
InChIKeyGPVXVRLGDDNNDK-NRFANRHFSA-N
MW469.61 g/mol
LogP2.87
Rot. Bonds4

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

(3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 2110216) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID2110216
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name(3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
SMILESCc1cc(C)c(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)c(C)c1
InChIInChI=1S/C25H31N3O4S/c1-16-13-19(4)24(20(5)14-16)33(31,32)27-11-9-26(10-12-27)21-15-22(29)28(25(21)30)23-17(2)7-6-8-18(23)3/h6-8,13-14,21H,9-12,15H2,1-5H3/t21-/m0/s1
InChIKeyGPVXVRLGDDNNDK-NRFANRHFSA-N
XLogP2.87
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(2,6-dimethylphenyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2108600
(3R)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2484119
(3R)-1-(2,6-dimethylphenyl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 2689028
(3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2095768
(3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2652727
(3R)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2107813
(3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidine-2,5-dione
CID 51859574
(3S)-1-(4-chlorophenyl)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 25346833
ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 51859546
(3S)-1-(3,5-dimethylphenyl)-3-[4-[(3S)-1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 978676
(3R)-1-(3,4-dichlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2085480
8-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792704

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione (CID 2110216) is (3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione is Cc1cc(C)c(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)c(C)c1.
What is the InChIKey of (3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is GPVXVRLGDDNNDK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-16-13-19(4)24(20(5)14-16)33(31,32)27-11-9-26(10-12-27)21-15-22(29)28(25(21)30)23-17(2)7-6-8-18(23)3/h6-8,13-14,21H,9-12,15H2,1-5H3/t21-/m0/s1.
What are the key properties of (3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 469.61 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2110216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).