4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene

C16H19NO2S — CID 3260194

IUPAC4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
SMILESCc1ccc(S(=O)(=O)N2CC3C4C=CC(C4)C3C2)cc1
InChIInChI=1S/C16H19NO2S/c1-11-2-6-14(7-3-11)20(18,19)17-9-15-12-4-5-13(8-12)16(15)10-17/h2-7,12-13,15-16H,8-10H2,1H3
InChIKeyLFHXOTNXYXWNSX-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.44
Rot. Bonds2

About 4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene

4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene (PubChem CID 3260194) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
PubChem CID3260194
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
SMILESCc1ccc(S(=O)(=O)N2CC3C4C=CC(C4)C3C2)cc1
InChIInChI=1S/C16H19NO2S/c1-11-2-6-14(7-3-11)20(18,19)17-9-15-12-4-5-13(8-12)16(15)10-17/h2-7,12-13,15-16H,8-10H2,1H3
InChIKeyLFHXOTNXYXWNSX-UHFFFAOYSA-N
XLogP2.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene (CID 3260194) is 4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene is Cc1ccc(S(=O)(=O)N2CC3C4C=CC(C4)C3C2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The InChIKey is LFHXOTNXYXWNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11-2-6-14(7-3-11)20(18,19)17-9-15-12-4-5-13(8-12)16(15)10-17/h2-7,12-13,15-16H,8-10H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene?
4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene has a molecular weight of 289.40 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene is sourced from PubChem (CID 3260194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).