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

C13H17NO3S — CID 13015124

IUPAC5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)CC(C)C2)cc1
InChIInChI=1S/C13H17NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-11(2)7-12(15)9-14/h3-6,11H,7-9H2,1-2H3
InChIKeyXXDFHLYUELFCEH-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.59
Rot. Bonds2

About 5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one

5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one (PubChem CID 13015124) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one.

Molecular Properties

Compound Name5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
PubChem CID13015124
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)CC(C)C2)cc1
InChIInChI=1S/C13H17NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-11(2)7-12(15)9-14/h3-6,11H,7-9H2,1-2H3
InChIKeyXXDFHLYUELFCEH-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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Related Compounds

3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10869583
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
(3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134847900
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
(4aS,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 11681285
7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 72974995
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 25472328

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one?
The IUPAC name of 5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one (CID 13015124) is 5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one.
What is the SMILES notation for 5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one?
The canonical SMILES for 5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one is Cc1ccc(S(=O)(=O)N2CC(=O)CC(C)C2)cc1.
What is the InChIKey of 5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one?
The InChIKey is XXDFHLYUELFCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-11(2)7-12(15)9-14/h3-6,11H,7-9H2,1-2H3.
What are the key properties of 5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one?
5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-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 5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one is sourced from PubChem (CID 13015124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).