3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione

C12H15N3O4S — CID 66062199

IUPAC3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)CCc1ccccn1
InChIInChI=1S/C12H15N3O4S/c1-9-12(17)14-11(16)8-15(9)20(18,19)7-5-10-4-2-3-6-13-10/h2-4,6,9H,5,7-8H2,1H3,(H,14,16,17)
InChIKeyRSYLNNUNGRSPDR-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.70
Rot. Bonds4

About 3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione

3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione (PubChem CID 66062199) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione
PubChem CID66062199
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)CCc1ccccn1
InChIInChI=1S/C12H15N3O4S/c1-9-12(17)14-11(16)8-15(9)20(18,19)7-5-10-4-2-3-6-13-10/h2-4,6,9H,5,7-8H2,1H3,(H,14,16,17)
InChIKeyRSYLNNUNGRSPDR-UHFFFAOYSA-N
XLogP-0.70
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione
CID 66062559
2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid
CID 106742336
5-(2-pyridin-2-ylethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213179
2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 66062183
1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-ol
CID 63106619
1-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-2-yl]ethanamine
CID 63255259
methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate
CID 60865617
3-[1-(2-pyridin-2-ylethylsulfonyl)pyrrolidin-2-yl]propan-1-amine
CID 63767385
(2R,4R)-4-hydroxy-1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 79000801
1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-amine
CID 60864901
N-propyl-1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-amine
CID 60865084
6-methyl-1-(2-pyridin-2-ylethyl)piperazine-2,5-dione
CID 64962332

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione (CID 66062199) is 3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione is CC1C(=O)NC(=O)CN1S(=O)(=O)CCc1ccccn1.
What is the InChIKey of 3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione?
The InChIKey is RSYLNNUNGRSPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-9-12(17)14-11(16)8-15(9)20(18,19)7-5-10-4-2-3-6-13-10/h2-4,6,9H,5,7-8H2,1H3,(H,14,16,17).
What are the key properties of 3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione?
3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione has a molecular weight of 297.34 g/mol, XLogP of -0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione is sourced from PubChem (CID 66062199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).