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

C16H23NO3S — CID 3053165

IUPAC2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one
SMILESCC(CN1CCCCC1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H23NO3S/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
InChIKeyBQTIUXARJJFCEQ-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.39
Rot. Bonds5

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

2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one (PubChem CID 3053165) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one
PubChem CID3053165
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one
SMILESCC(CN1CCCCC1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H23NO3S/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
InChIKeyBQTIUXARJJFCEQ-UHFFFAOYSA-N
XLogP2.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.39
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?
The IUPAC name of 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one (CID 3053165) is 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one is CC(CN1CCCCC1)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one?
The InChIKey is BQTIUXARJJFCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/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.
What are the key properties of 2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one?
2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one has a molecular weight of 309.43 g/mol, XLogP of 2.39, 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 is sourced from PubChem (CID 3053165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).