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

C12H22N2O4S — CID 64880261

IUPAC6-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1C(=O)NCC(=O)N1CCCS(C)(=O)=O
InChIInChI=1S/C12H22N2O4S/c1-9(2)7-10-12(16)13-8-11(15)14(10)5-4-6-19(3,17)18/h9-10H,4-8H2,1-3H3,(H,13,16)
InChIKeyFTEFFFFTBOHMRP-UHFFFAOYSA-N
MW290.38 g/mol
LogP-0.21
Rot. Bonds6

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

6-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine-2,5-dione (PubChem CID 64880261) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 6-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name6-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
PubChem CID64880261
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name6-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1C(=O)NCC(=O)N1CCCS(C)(=O)=O
InChIInChI=1S/C12H22N2O4S/c1-9(2)7-10-12(16)13-8-11(15)14(10)5-4-6-19(3,17)18/h9-10H,4-8H2,1-3H3,(H,13,16)
InChIKeyFTEFFFFTBOHMRP-UHFFFAOYSA-N
XLogP-0.21
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
The IUPAC name of 6-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine-2,5-dione (CID 64880261) is 6-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 6-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
The canonical SMILES for 6-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine-2,5-dione is CC(C)CC1C(=O)NCC(=O)N1CCCS(C)(=O)=O.
What is the InChIKey of 6-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
The InChIKey is FTEFFFFTBOHMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-9(2)7-10-12(16)13-8-11(15)14(10)5-4-6-19(3,17)18/h9-10H,4-8H2,1-3H3,(H,13,16).
What are the key properties of 6-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
6-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine-2,5-dione has a molecular weight of 290.38 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 64880261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).