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

C24H30N3O4S+ — CID 2417285

IUPAC(3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]([C@@H]3CC(=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/p+1/t22-/m1/s1
InChIKeyXCLXRMCOQFFYSP-JOCHJYFZSA-O
MW456.59 g/mol
LogP0.56
Rot. Bonds6

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

(3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (PubChem CID 2417285) has the molecular formula C24H30N3O4S+ and a molecular weight of 456.59 g/mol. Its IUPAC name is (3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
PubChem CID2417285
Molecular FormulaC24H30N3O4S+
Molecular Weight456.59 g/mol
Exact Mass456.20
IUPAC Name(3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]([C@@H]3CC(=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/p+1/t22-/m1/s1
InChIKeyXCLXRMCOQFFYSP-JOCHJYFZSA-O
XLogP0.56
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7241534
(3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 41080963
(3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2107816
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6965085
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
(3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 2091778
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
CID 7379093
3-hydroxy-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 85230706
1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium
CID 4558812
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6991523
1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (CID 2417285) is (3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione is Cc1ccc(S(=O)(=O)N2CC[NH+]([C@@H]3CC(=O)N(CCc4ccccc4)C3=O)CC2)cc1C.
What is the InChIKey of (3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The InChIKey is XCLXRMCOQFFYSP-JOCHJYFZSA-O. 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/p+1/t22-/m1/s1.
What are the key properties of (3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione has a molecular weight of 456.59 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2417285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).