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

C16H23NO3S — CID 66781071

IUPAC2-methyl-1-(4-methylsulfonylphenyl)-2-piperidin-1-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccc(S(C)(=O)=O)cc1)N1CCCCC1
InChIInChI=1S/C16H23NO3S/c1-16(2,17-11-5-4-6-12-17)15(18)13-7-9-14(10-8-13)21(3,19)20/h7-10H,4-6,11-12H2,1-3H3
InChIKeyUYDCRRSXKISTIB-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.54
Rot. Bonds4

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

2-methyl-1-(4-methylsulfonylphenyl)-2-piperidin-1-ylpropan-1-one (PubChem CID 66781071) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfonylphenyl)-2-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfonylphenyl)-2-piperidin-1-ylpropan-1-one
PubChem CID66781071
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-methyl-1-(4-methylsulfonylphenyl)-2-piperidin-1-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccc(S(C)(=O)=O)cc1)N1CCCCC1
InChIInChI=1S/C16H23NO3S/c1-16(2,17-11-5-4-6-12-17)15(18)13-7-9-14(10-8-13)21(3,19)20/h7-10H,4-6,11-12H2,1-3H3
InChIKeyUYDCRRSXKISTIB-UHFFFAOYSA-N
XLogP2.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.54
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)-2-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-methyl-1-(4-methylsulfonylphenyl)-2-piperidin-1-ylpropan-1-one (CID 66781071) is 2-methyl-1-(4-methylsulfonylphenyl)-2-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-methyl-1-(4-methylsulfonylphenyl)-2-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-methyl-1-(4-methylsulfonylphenyl)-2-piperidin-1-ylpropan-1-one is CC(C)(C(=O)c1ccc(S(C)(=O)=O)cc1)N1CCCCC1.
What is the InChIKey of 2-methyl-1-(4-methylsulfonylphenyl)-2-piperidin-1-ylpropan-1-one?
The InChIKey is UYDCRRSXKISTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2,17-11-5-4-6-12-17)15(18)13-7-9-14(10-8-13)21(3,19)20/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of 2-methyl-1-(4-methylsulfonylphenyl)-2-piperidin-1-ylpropan-1-one?
2-methyl-1-(4-methylsulfonylphenyl)-2-piperidin-1-ylpropan-1-one has a molecular weight of 309.43 g/mol, XLogP of 2.54, 4 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)-2-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 66781071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).