1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one

C12H24N2O3S — CID 115414543

IUPAC1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one
SMILESCN1CCN(C)C(CC(=O)CCCS(C)(=O)=O)C1
InChIInChI=1S/C12H24N2O3S/c1-13-6-7-14(2)11(10-13)9-12(15)5-4-8-18(3,16)17/h11H,4-10H2,1-3H3
InChIKeyATFOYNUBONJEEZ-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.02
Rot. Bonds6

About 1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one

1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one (PubChem CID 115414543) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one.

Molecular Properties

Compound Name1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one
PubChem CID115414543
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one
SMILESCN1CCN(C)C(CC(=O)CCCS(C)(=O)=O)C1
InChIInChI=1S/C12H24N2O3S/c1-13-6-7-14(2)11(10-13)9-12(15)5-4-8-18(3,16)17/h11H,4-10H2,1-3H3
InChIKeyATFOYNUBONJEEZ-UHFFFAOYSA-N
XLogP0.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one?
The IUPAC name of 1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one (CID 115414543) is 1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one.
What is the SMILES notation for 1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one?
The canonical SMILES for 1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one is CN1CCN(C)C(CC(=O)CCCS(C)(=O)=O)C1.
What is the InChIKey of 1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one?
The InChIKey is ATFOYNUBONJEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-13-6-7-14(2)11(10-13)9-12(15)5-4-8-18(3,16)17/h11H,4-10H2,1-3H3.
What are the key properties of 1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one?
1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one has a molecular weight of 276.40 g/mol, XLogP of 0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylpiperazin-2-yl)-5-methylsulfonylpentan-2-one is sourced from PubChem (CID 115414543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).