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

C14H17NO3S — CID 90627390

IUPAC8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCOc1ccc(S(=O)(=O)N2C3C=CCC2CC3)cc1
InChIInChI=1S/C14H17NO3S/c1-18-13-7-9-14(10-8-13)19(16,17)15-11-3-2-4-12(15)6-5-11/h2-3,7-12H,4-6H2,1H3
InChIKeyWWAIHBUMKBJORX-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.18
Rot. Bonds3

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

8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 90627390) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID90627390
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCOc1ccc(S(=O)(=O)N2C3C=CCC2CC3)cc1
InChIInChI=1S/C14H17NO3S/c1-18-13-7-9-14(10-8-13)19(16,17)15-11-3-2-4-12(15)6-5-11/h2-3,7-12H,4-6H2,1H3
InChIKeyWWAIHBUMKBJORX-UHFFFAOYSA-N
XLogP2.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627378
8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627399
8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627345
8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 73168825
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045
(1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 99883991
7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 11737230
8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627364
(2R,5R)-1-(4-methoxyphenyl)sulfonyl-2-methyl-5-propan-2-ylpyrrolidine
CID 16663379
9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719776
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
1-cyclopropyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 110715218

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene (CID 90627390) is 8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene is COc1ccc(S(=O)(=O)N2C3C=CCC2CC3)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is WWAIHBUMKBJORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-18-13-7-9-14(10-8-13)19(16,17)15-11-3-2-4-12(15)6-5-11/h2-3,7-12H,4-6H2,1H3.
What are the key properties of 8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 279.36 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 90627390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).