6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene

C16H17NO2S — CID 171935489

IUPAC6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene
SMILESCc1ccc(S(=O)(=O)N2C3C=CCC34CC=CC24)cc1
InChIInChI=1S/C16H17NO2S/c1-12-6-8-13(9-7-12)20(18,19)17-14-4-2-10-16(14)11-3-5-15(16)17/h2-9,14-15H,10-11H2,1H3
InChIKeyHPIGWNFRZDZIEE-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.64
Rot. Bonds2

About 6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene

6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene (PubChem CID 171935489) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene
PubChem CID171935489
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene
SMILESCc1ccc(S(=O)(=O)N2C3C=CCC34CC=CC24)cc1
InChIInChI=1S/C16H17NO2S/c1-12-6-8-13(9-7-12)20(18,19)17-14-4-2-10-16(14)11-3-5-15(16)17/h2-9,14-15H,10-11H2,1H3
InChIKeyHPIGWNFRZDZIEE-UHFFFAOYSA-N
XLogP2.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.64
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

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
5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole
CID 101471603
8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627399
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene
CID 134869418
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene?
The IUPAC name of 6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene (CID 171935489) is 6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene.
What is the SMILES notation for 6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene?
The canonical SMILES for 6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene is Cc1ccc(S(=O)(=O)N2C3C=CCC34CC=CC24)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene?
The InChIKey is HPIGWNFRZDZIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-12-6-8-13(9-7-12)20(18,19)17-14-4-2-10-16(14)11-3-5-15(16)17/h2-9,14-15H,10-11H2,1H3.
What are the key properties of 6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene?
6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene has a molecular weight of 287.38 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene is sourced from PubChem (CID 171935489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).