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

C20H21NO2S — CID 90627399

IUPAC8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3C4C=CCC3CC4)cc2)cc1
InChIInChI=1S/C20H21NO2S/c1-15-5-7-16(8-6-15)17-9-13-20(14-10-17)24(22,23)21-18-3-2-4-19(21)12-11-18/h2-3,5-10,13-14,18-19H,4,11-12H2,1H3
InChIKeyVNHQESJKKUHXFK-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.14
Rot. Bonds3

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

8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 90627399) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID90627399
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3C4C=CCC3CC4)cc2)cc1
InChIInChI=1S/C20H21NO2S/c1-15-5-7-16(8-6-15)17-9-13-20(14-10-17)24(22,23)21-18-3-2-4-19(21)12-11-18/h2-3,5-10,13-14,18-19H,4,11-12H2,1H3
InChIKeyVNHQESJKKUHXFK-UHFFFAOYSA-N
XLogP4.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.14
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-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627390
8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627345
8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627378
(1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 99883991
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
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene
CID 171935489
1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole
CID 102574055

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene (CID 90627399) is 8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene is Cc1ccc(-c2ccc(S(=O)(=O)N3C4C=CCC3CC4)cc2)cc1.
What is the InChIKey of 8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is VNHQESJKKUHXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-15-5-7-16(8-6-15)17-9-13-20(14-10-17)24(22,23)21-18-3-2-4-19(21)12-11-18/h2-3,5-10,13-14,18-19H,4,11-12H2,1H3.
What are the key properties of 8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 339.46 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 90627399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).