1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one

C13H18BrNO3S — CID 141409787

IUPAC1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one
SMILESCC1C(Br)=CC=CC1(C)S(=O)(=O)N1CCC(=O)CC1
InChIInChI=1S/C13H18BrNO3S/c1-10-12(14)4-3-7-13(10,2)19(17,18)15-8-5-11(16)6-9-15/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyJVFKXBJWUIVCRY-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.22
Rot. Bonds2

About 1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one

1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one (PubChem CID 141409787) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one
PubChem CID141409787
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one
SMILESCC1C(Br)=CC=CC1(C)S(=O)(=O)N1CCC(=O)CC1
InChIInChI=1S/C13H18BrNO3S/c1-10-12(14)4-3-7-13(10,2)19(17,18)15-8-5-11(16)6-9-15/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyJVFKXBJWUIVCRY-UHFFFAOYSA-N
XLogP2.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Bromo-1,5,5-trimethylcyclohex-2-en-1-yl)sulfonylpiperidin-4-one
CID 141409791
1-(1,6-Dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one
CID 141409810

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one?
The IUPAC name of 1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one (CID 141409787) is 1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one.
What is the SMILES notation for 1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one?
The canonical SMILES for 1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one is CC1C(Br)=CC=CC1(C)S(=O)(=O)N1CCC(=O)CC1.
What is the InChIKey of 1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one?
The InChIKey is JVFKXBJWUIVCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10-12(14)4-3-7-13(10,2)19(17,18)15-8-5-11(16)6-9-15/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one?
1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one has a molecular weight of 348.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one is sourced from PubChem (CID 141409787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).