3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one

C13H17NO3S — CID 3865867

IUPAC3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)C(C)C2)cc1
InChIInChI=1S/C13H17NO3S/c1-10-3-5-12(6-4-10)18(16,17)14-8-7-13(15)11(2)9-14/h3-6,11H,7-9H2,1-2H3
InChIKeyCEGLVGHCQTVTGP-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.59
Rot. Bonds2

About 3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one

3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one (PubChem CID 3865867) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
PubChem CID3865867
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)C(C)C2)cc1
InChIInChI=1S/C13H17NO3S/c1-10-3-5-12(6-4-10)18(16,17)14-8-7-13(15)11(2)9-14/h3-6,11H,7-9H2,1-2H3
InChIKeyCEGLVGHCQTVTGP-UHFFFAOYSA-N
XLogP1.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one (CID 3865867) is 3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one is Cc1ccc(S(=O)(=O)N2CCC(=O)C(C)C2)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The InChIKey is CEGLVGHCQTVTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-3-5-12(6-4-10)18(16,17)14-8-7-13(15)11(2)9-14/h3-6,11H,7-9H2,1-2H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one has a molecular weight of 267.35 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 3865867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).