2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one

C11H22N2O3S — CID 118669191

IUPAC2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCC(C)(C)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H22N2O3S/c1-5-11(2,3)10(14)12-6-8-13(9-7-12)17(4,15)16/h5-9H2,1-4H3
InChIKeyJHOJRUPOJKZLFR-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.53
Rot. Bonds3

About 2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one

2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one (PubChem CID 118669191) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
PubChem CID118669191
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCC(C)(C)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H22N2O3S/c1-5-11(2,3)10(14)12-6-8-13(9-7-12)17(4,15)16/h5-9H2,1-4H3
InChIKeyJHOJRUPOJKZLFR-UHFFFAOYSA-N
XLogP0.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2-dimethylbutanoyl)piperazine-1-sulfonamide
CID 62677126
2-amino-2-ethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 79810147
2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 114290672
2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 82308981
2-amino-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
CID 60940159
1-(azepan-1-yl)-2,2-dimethylbutan-1-one
CID 4631423
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 63656391
2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one
CID 80548168
2,2-dimethyl-1-(3-methylazetidin-1-yl)butan-1-one
CID 127012089
N-[2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 154789787
2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile
CID 63336804
5,5-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)hexan-1-one
CID 130266325

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one (CID 118669191) is 2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one is CCC(C)(C)C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The InChIKey is JHOJRUPOJKZLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-5-11(2,3)10(14)12-6-8-13(9-7-12)17(4,15)16/h5-9H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one has a molecular weight of 262.37 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 118669191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).