2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride

C16H24ClNO3S — CID 3053164

IUPAC2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCC(CN1CCCCC1)C(=O)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C16H23NO3S.ClH/c1-13(12-17-10-4-3-5-11-17)16(18)14-6-8-15(9-7-14)21(2,19)20;/h6-9,13H,3-5,10-12H2,1-2H3;1H
InChIKeyTVYKXQFFJSYPCL-UHFFFAOYSA-N
MW345.89 g/mol
LogP2.82
Rot. Bonds5

About 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride

2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride (PubChem CID 3053164) has the molecular formula C16H24ClNO3S and a molecular weight of 345.89 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
PubChem CID3053164
Molecular FormulaC16H24ClNO3S
Molecular Weight345.89 g/mol
Exact Mass345.12
IUPAC Name2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCC(CN1CCCCC1)C(=O)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C16H23NO3S.ClH/c1-13(12-17-10-4-3-5-11-17)16(18)14-6-8-15(9-7-14)21(2,19)20;/h6-9,13H,3-5,10-12H2,1-2H3;1H
InChIKeyTVYKXQFFJSYPCL-UHFFFAOYSA-N
XLogP2.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.89
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride (CID 3053164) is 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride is CC(CN1CCCCC1)C(=O)c1ccc(S(C)(=O)=O)cc1.Cl.
What is the InChIKey of 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride?
The InChIKey is TVYKXQFFJSYPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S.ClH/c1-13(12-17-10-4-3-5-11-17)16(18)14-6-8-15(9-7-14)21(2,19)20;/h6-9,13H,3-5,10-12H2,1-2H3;1H.
What are the key properties of 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride?
2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride has a molecular weight of 345.89 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 3053164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).