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

C17H26ClNO3S — CID 3053166

IUPAC1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCCS(=O)(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl
InChIInChI=1S/C17H25NO3S.ClH/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;1H
InChIKeyPPZPVVKWBPOQJH-UHFFFAOYSA-N
MW359.92 g/mol
LogP3.21
Rot. Bonds6

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

1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride (PubChem CID 3053166) has the molecular formula C17H26ClNO3S and a molecular weight of 359.92 g/mol. Its IUPAC name is 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride
PubChem CID3053166
Molecular FormulaC17H26ClNO3S
Molecular Weight359.92 g/mol
Exact Mass359.13
IUPAC Name1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCCS(=O)(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl
InChIInChI=1S/C17H25NO3S.ClH/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;1H
InChIKeyPPZPVVKWBPOQJH-UHFFFAOYSA-N
XLogP3.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.92
LogP ≤ 53.21
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;hydrochloride?
The IUPAC name of 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride (CID 3053166) is 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride is CCS(=O)(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl.
What is the InChIKey of 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride?
The InChIKey is PPZPVVKWBPOQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S.ClH/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;1H.
What are the key properties of 1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride?
1-(4-ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride has a molecular weight of 359.92 g/mol, XLogP of 3.21, 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;hydrochloride is sourced from PubChem (CID 3053166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).