1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one

C14H22BrNO3S — CID 141409791

IUPAC1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one
SMILESCC1(C)CC(Br)=CC(C)(S(=O)(=O)N2CCC(=O)CC2)C1
InChIInChI=1S/C14H22BrNO3S/c1-13(2)8-11(15)9-14(3,10-13)20(18,19)16-6-4-12(17)5-7-16/h9H,4-8,10H2,1-3H3
InChIKeyUQJYWPPJIHSLQB-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.84
Rot. Bonds2

About 1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one

1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one (PubChem CID 141409791) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one
PubChem CID141409791
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC Name1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one
SMILESCC1(C)CC(Br)=CC(C)(S(=O)(=O)N2CCC(=O)CC2)C1
InChIInChI=1S/C14H22BrNO3S/c1-13(2)8-11(15)9-14(3,10-13)20(18,19)16-6-4-12(17)5-7-16/h9H,4-8,10H2,1-3H3
InChIKeyUQJYWPPJIHSLQB-UHFFFAOYSA-N
XLogP2.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one?
The IUPAC name of 1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one (CID 141409791) is 1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one.
What is the SMILES notation for 1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one?
The canonical SMILES for 1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one is CC1(C)CC(Br)=CC(C)(S(=O)(=O)N2CCC(=O)CC2)C1.
What is the InChIKey of 1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one?
The InChIKey is UQJYWPPJIHSLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-13(2)8-11(15)9-14(3,10-13)20(18,19)16-6-4-12(17)5-7-16/h9H,4-8,10H2,1-3H3.
What are the key properties of 1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one?
1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one has a molecular weight of 364.31 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one is sourced from PubChem (CID 141409791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).