(3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

C15H20N3O4S+ — CID 6978297

IUPAC(3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCS(=O)(=O)c1ccc(N2CC[NH+]([C@@H]3CC(=O)NC3=O)CC2)cc1
InChIInChI=1S/C15H19N3O4S/c1-23(21,22)12-4-2-11(3-5-12)17-6-8-18(9-7-17)13-10-14(19)16-15(13)20/h2-5,13H,6-10H2,1H3,(H,16,19,20)/p+1/t13-/m1/s1
InChIKeyXDLBZEJMMGXJNB-CYBMUJFWSA-O
MW338.41 g/mol
LogP-1.79
Rot. Bonds3

About (3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

(3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 6978297) has the molecular formula C15H20N3O4S+ and a molecular weight of 338.41 g/mol. Its IUPAC name is (3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID6978297
Molecular FormulaC15H20N3O4S+
Molecular Weight338.41 g/mol
Exact Mass338.12
IUPAC Name(3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCS(=O)(=O)c1ccc(N2CC[NH+]([C@@H]3CC(=O)NC3=O)CC2)cc1
InChIInChI=1S/C15H19N3O4S/c1-23(21,22)12-4-2-11(3-5-12)17-6-8-18(9-7-17)13-10-14(19)16-15(13)20/h2-5,13H,6-10H2,1H3,(H,16,19,20)/p+1/t13-/m1/s1
InChIKeyXDLBZEJMMGXJNB-CYBMUJFWSA-O
XLogP-1.79
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfonylphenyl)-1,3-diazinane-2,4-dione
CID 177010511
1-(2,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 163357220
4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
CID 142680659
1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451865
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
3-ethyl-1-(4-methylsulfonylphenyl)piperidin-4-one
CID 121456160
1-(2,3-dichlorophenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 171690872
1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane
CID 136529901
[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate
CID 133451665
1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 171998032
1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine
CID 80672677

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 6978297) is (3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is CS(=O)(=O)c1ccc(N2CC[NH+]([C@@H]3CC(=O)NC3=O)CC2)cc1.
What is the InChIKey of (3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is XDLBZEJMMGXJNB-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H19N3O4S/c1-23(21,22)12-4-2-11(3-5-12)17-6-8-18(9-7-17)13-10-14(19)16-15(13)20/h2-5,13H,6-10H2,1H3,(H,16,19,20)/p+1/t13-/m1/s1.
What are the key properties of (3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 338.41 g/mol, XLogP of -1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6978297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).