8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene

C15H19NO2S — CID 90627345

IUPAC8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCCc1ccc(S(=O)(=O)N2C3C=CCC2CC3)cc1
InChIInChI=1S/C15H19NO2S/c1-2-12-6-10-15(11-7-12)19(17,18)16-13-4-3-5-14(16)9-8-13/h3-4,6-7,10-11,13-14H,2,5,8-9H2,1H3
InChIKeyXUJMMOVLQKSCCC-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.73
Rot. Bonds3

About 8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene

8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 90627345) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID90627345
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCCc1ccc(S(=O)(=O)N2C3C=CCC2CC3)cc1
InChIInChI=1S/C15H19NO2S/c1-2-12-6-10-15(11-7-12)19(17,18)16-13-4-3-5-14(16)9-8-13/h3-4,6-7,10-11,13-14H,2,5,8-9H2,1H3
InChIKeyXUJMMOVLQKSCCC-UHFFFAOYSA-N
XLogP2.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627399
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627390
(1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 99883991
(1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane
CID 99874356
8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 73168825
8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627364
13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 156610470
1-(4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 55133087
(3S)-1-(4-ethylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993597
[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030896
5-(4-ethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211625
1-(4-ethylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680539

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene (CID 90627345) is 8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene is CCc1ccc(S(=O)(=O)N2C3C=CCC2CC3)cc1.
What is the InChIKey of 8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is XUJMMOVLQKSCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-2-12-6-10-15(11-7-12)19(17,18)16-13-4-3-5-14(16)9-8-13/h3-4,6-7,10-11,13-14H,2,5,8-9H2,1H3.
What are the key properties of 8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 277.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 90627345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).