4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one

C11H22N2O3S — CID 116599289

IUPAC4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one
SMILESCC(C)(C(=O)CCS(C)(=O)=O)N1CCNCC1
InChIInChI=1S/C11H22N2O3S/c1-11(2,13-7-5-12-6-8-13)10(14)4-9-17(3,15)16/h12H,4-9H2,1-3H3
InChIKeyYTJJTTAOKYHYEU-UHFFFAOYSA-N
MW262.37 g/mol
LogP-0.33
Rot. Bonds5

About 4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one

4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one (PubChem CID 116599289) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one.

Molecular Properties

Compound Name4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one
PubChem CID116599289
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one
SMILESCC(C)(C(=O)CCS(C)(=O)=O)N1CCNCC1
InChIInChI=1S/C11H22N2O3S/c1-11(2,13-7-5-12-6-8-13)10(14)4-9-17(3,15)16/h12H,4-9H2,1-3H3
InChIKeyYTJJTTAOKYHYEU-UHFFFAOYSA-N
XLogP-0.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one?
The IUPAC name of 4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one (CID 116599289) is 4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one.
What is the SMILES notation for 4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one?
The canonical SMILES for 4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one is CC(C)(C(=O)CCS(C)(=O)=O)N1CCNCC1.
What is the InChIKey of 4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one?
The InChIKey is YTJJTTAOKYHYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-11(2,13-7-5-12-6-8-13)10(14)4-9-17(3,15)16/h12H,4-9H2,1-3H3.
What are the key properties of 4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one?
4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one has a molecular weight of 262.37 g/mol, XLogP of -0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one is sourced from PubChem (CID 116599289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).