1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one

C17H25NO3S — CID 3053167

IUPAC1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
SMILESCCS(=O)(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIInChI=1S/C17H25NO3S/c1-3-22(20,21)16-9-7-15(8-10-16)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyRDVSQRIYAMOYGO-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.78
Rot. Bonds6

About 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one

1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one (PubChem CID 3053167) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
PubChem CID3053167
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
SMILESCCS(=O)(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIInChI=1S/C17H25NO3S/c1-3-22(20,21)16-9-7-15(8-10-16)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyRDVSQRIYAMOYGO-UHFFFAOYSA-N
XLogP2.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one (CID 3053167) is 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one is CCS(=O)(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1.
What is the InChIKey of 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
The InChIKey is RDVSQRIYAMOYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-3-22(20,21)16-9-7-15(8-10-16)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3.
What are the key properties of 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one has a molecular weight of 323.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 3053167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).