6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione

C14H26N2O4S — CID 64901542

IUPAC6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione
SMILESCCC1(C)C(=O)NC(CC(C)C)C(=O)N1CCS(C)(=O)=O
InChIInChI=1S/C14H26N2O4S/c1-6-14(4)13(18)15-11(9-10(2)3)12(17)16(14)7-8-21(5,19)20/h10-11H,6-9H2,1-5H3,(H,15,18)
InChIKeyXKCGXWAAVNBLFL-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.57
Rot. Bonds6

About 6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione

6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione (PubChem CID 64901542) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione
PubChem CID64901542
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione
SMILESCCC1(C)C(=O)NC(CC(C)C)C(=O)N1CCS(C)(=O)=O
InChIInChI=1S/C14H26N2O4S/c1-6-14(4)13(18)15-11(9-10(2)3)12(17)16(14)7-8-21(5,19)20/h10-11H,6-9H2,1-5H3,(H,15,18)
InChIKeyXKCGXWAAVNBLFL-UHFFFAOYSA-N
XLogP0.57
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione?
The IUPAC name of 6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione (CID 64901542) is 6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione.
What is the SMILES notation for 6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione?
The canonical SMILES for 6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione is CCC1(C)C(=O)NC(CC(C)C)C(=O)N1CCS(C)(=O)=O.
What is the InChIKey of 6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione?
The InChIKey is XKCGXWAAVNBLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-6-14(4)13(18)15-11(9-10(2)3)12(17)16(14)7-8-21(5,19)20/h10-11H,6-9H2,1-5H3,(H,15,18).
What are the key properties of 6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione?
6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione has a molecular weight of 318.44 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-methyl-3-(2-methylpropyl)-1-(2-methylsulfonylethyl)piperazine-2,5-dione is sourced from PubChem (CID 64901542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).