3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione

C14H26N2O4S — CID 64903402

IUPAC3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
SMILESCCC1NC(=O)C(CC)(CC)N(CCCS(C)(=O)=O)C1=O
InChIInChI=1S/C14H26N2O4S/c1-5-11-12(17)16(9-8-10-21(4,19)20)14(6-2,7-3)13(18)15-11/h11H,5-10H2,1-4H3,(H,15,18)
InChIKeyNOAJGHHLECVSHW-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.72
Rot. Bonds7

About 3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione

3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione (PubChem CID 64903402) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
PubChem CID64903402
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
SMILESCCC1NC(=O)C(CC)(CC)N(CCCS(C)(=O)=O)C1=O
InChIInChI=1S/C14H26N2O4S/c1-5-11-12(17)16(9-8-10-21(4,19)20)14(6-2,7-3)13(18)15-11/h11H,5-10H2,1-4H3,(H,15,18)
InChIKeyNOAJGHHLECVSHW-UHFFFAOYSA-N
XLogP0.72
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,6,6-triethyl-1-pentylpiperazine-2,5-dione
CID 64901293
3,6,6-triethyl-1-(2-fluoroethyl)piperazine-2,5-dione
CID 80696620
6,6-diethyl-1-(3-ethylsulfonylpropyl)-3-methylpiperazine-2,5-dione
CID 65096559
3,6,6-triethyl-1-(2-propan-2-yloxyethyl)piperazine-2,5-dione
CID 64901866
3-cyclopropyl-6,6-diethyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione
CID 64887166
1-(3-ethoxypropyl)-6,6-diethyl-3-propylpiperazine-2,5-dione
CID 65178089
6,6-diethyl-1-(3-fluoropropyl)-3-methylpiperazine-2,5-dione
CID 81113601
6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione
CID 64901542
3,6,6-triethyl-1-(oxan-4-ylmethyl)piperazine-2,5-dione
CID 64900912
3-ethyl-6,6-dimethyl-1-pentylpiperazine-2,5-dione
CID 64903586
6-cyclopropyl-3-ethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
CID 64903765
3-ethyl-6,6-dimethyl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione
CID 115519279

Frequently Asked Questions

What is the IUPAC name of 3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
The IUPAC name of 3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione (CID 64903402) is 3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
The canonical SMILES for 3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione is CCC1NC(=O)C(CC)(CC)N(CCCS(C)(=O)=O)C1=O.
What is the InChIKey of 3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
The InChIKey is NOAJGHHLECVSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-5-11-12(17)16(9-8-10-21(4,19)20)14(6-2,7-3)13(18)15-11/h11H,5-10H2,1-4H3,(H,15,18).
What are the key properties of 3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione has a molecular weight of 318.44 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-triethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 64903402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).