4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione

C13H14N2O5S — CID 66084710

IUPAC4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C13H14N2O5S/c1-2-21(19,20)10-6-4-3-5-9(10)13(18)15-7-11(16)14-12(17)8-15/h3-6H,2,7-8H2,1H3,(H,14,16,17)
InChIKeyYSSFPSAJVFVMPY-UHFFFAOYSA-N
MW310.33 g/mol
LogP-0.42
Rot. Bonds3

About 4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione

4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione (PubChem CID 66084710) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione
PubChem CID66084710
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C13H14N2O5S/c1-2-21(19,20)10-6-4-3-5-9(10)13(18)15-7-11(16)14-12(17)8-15/h3-6H,2,7-8H2,1H3,(H,14,16,17)
InChIKeyYSSFPSAJVFVMPY-UHFFFAOYSA-N
XLogP-0.42
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 5-0.42
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

1-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 51251435
(2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124591302
1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 119166683
tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-ethylsulfonylphenyl)methanone
CID 120818688
(2-ethylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 51124033
1-(2-ethylsulfonylphenyl)ethanone
CID 118020273
4-[2-(propylamino)pyridine-3-carbonyl]piperazine-2,6-dione
CID 66062042
2-ethylsulfonylbenzoyl chloride
CID 18978016
(2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 136578600
4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione
CID 107982552
[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
CID 170402706

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione?
The IUPAC name of 4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione (CID 66084710) is 4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione?
The canonical SMILES for 4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione is CCS(=O)(=O)c1ccccc1C(=O)N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione?
The InChIKey is YSSFPSAJVFVMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-2-21(19,20)10-6-4-3-5-9(10)13(18)15-7-11(16)14-12(17)8-15/h3-6H,2,7-8H2,1H3,(H,14,16,17).
What are the key properties of 4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione?
4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione has a molecular weight of 310.33 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione is sourced from PubChem (CID 66084710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).