1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one

C13H19NO3S — CID 141409810

IUPAC1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one
SMILESCC1C=CC=CC1(C)S(=O)(=O)N1CCC(=O)CC1
InChIInChI=1S/C13H19NO3S/c1-11-5-3-4-8-13(11,2)18(16,17)14-9-6-12(15)7-10-14/h3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeyNFGXYOYRKKUONY-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.50
Rot. Bonds2

About 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one

1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one (PubChem CID 141409810) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one
PubChem CID141409810
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one
SMILESCC1C=CC=CC1(C)S(=O)(=O)N1CCC(=O)CC1
InChIInChI=1S/C13H19NO3S/c1-11-5-3-4-8-13(11,2)18(16,17)14-9-6-12(15)7-10-14/h3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeyNFGXYOYRKKUONY-UHFFFAOYSA-N
XLogP1.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpropyl)-1,1-dioxo-4a,8a-dihydro-3H-1lambda6,2-benzothiazin-4-one
CID 68323873
1-(5-Bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one
CID 141409787
1-(1,5,5-Trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one
CID 141409816

Frequently Asked Questions

What is the IUPAC name of 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one?
The IUPAC name of 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one (CID 141409810) is 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one.
What is the SMILES notation for 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one?
The canonical SMILES for 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one is CC1C=CC=CC1(C)S(=O)(=O)N1CCC(=O)CC1.
What is the InChIKey of 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one?
The InChIKey is NFGXYOYRKKUONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-11-5-3-4-8-13(11,2)18(16,17)14-9-6-12(15)7-10-14/h3-5,8,11H,6-7,9-10H2,1-2H3.
What are the key properties of 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one?
1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one has a molecular weight of 269.37 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one is sourced from PubChem (CID 141409810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).