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

C12H23NO3S — CID 116611269

IUPAC4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one
SMILESCC(C)(C(=O)CCS(C)(=O)=O)C1CCCNC1
InChIInChI=1S/C12H23NO3S/c1-12(2,10-5-4-7-13-9-10)11(14)6-8-17(3,15)16/h10,13H,4-9H2,1-3H3
InChIKeyAGWPEKWJFLFRFI-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.02
Rot. Bonds5

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

4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one (PubChem CID 116611269) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one.

Molecular Properties

Compound Name4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one
PubChem CID116611269
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one
SMILESCC(C)(C(=O)CCS(C)(=O)=O)C1CCCNC1
InChIInChI=1S/C12H23NO3S/c1-12(2,10-5-4-7-13-9-10)11(14)6-8-17(3,15)16/h10,13H,4-9H2,1-3H3
InChIKeyAGWPEKWJFLFRFI-UHFFFAOYSA-N
XLogP1.02
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Tert-butylamino)-1-(1,1-dioxothian-4-yl)-4,4-dimethylpentan-3-one
CID 20750237
3-Methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione
CID 69176667
1-(1,1-Dioxothian-4-yl)-2-(ethylamino)pentan-3-one
CID 71154655
1-[4-(Ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one
CID 118218253
1-[1,1-Dioxo-4-(propylaminomethyl)thian-4-yl]propan-1-one
CID 118218258
1-Methylsulfonyl-1-piperidin-4-ylpropan-2-one
CID 173160663
2-methyl-N-(2-methylsulfonylethyl)-2-piperidin-3-ylpropanamide
CID 83031812
N,2-dimethyl-N-(2-methylsulfonylethyl)-2-piperidin-3-ylpropanamide
CID 83031905
2-methyl-N-(1-methylsulfonylpropan-2-yl)-2-piperidin-3-ylpropanamide
CID 83032011
2-methyl-N-(3-methylsulfonylpropyl)-2-piperidin-3-ylpropanamide
CID 83032290
N-(2-ethylsulfonylethyl)-2-methyl-2-piperidin-3-ylpropanamide
CID 103884962
3-(2-Propylsulfonylethyl)piperidin-4-one
CID 106727092

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one?
The IUPAC name of 4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one (CID 116611269) is 4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one.
What is the SMILES notation for 4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one?
The canonical SMILES for 4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one is CC(C)(C(=O)CCS(C)(=O)=O)C1CCCNC1.
What is the InChIKey of 4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one?
The InChIKey is AGWPEKWJFLFRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-12(2,10-5-4-7-13-9-10)11(14)6-8-17(3,15)16/h10,13H,4-9H2,1-3H3.
What are the key properties of 4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one?
4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one has a molecular weight of 261.39 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one is sourced from PubChem (CID 116611269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).