7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene

C15H11F6NO2S — CID 134869418

IUPAC7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene
SMILESCc1ccc(S(=O)(=O)N2C3C=CC2C(C(F)(F)F)=C3C(F)(F)F)cc1
InChIInChI=1S/C15H11F6NO2S/c1-8-2-4-9(5-3-8)25(23,24)22-10-6-7-11(22)13(15(19,20)21)12(10)14(16,17)18/h2-7,10-11H,1H3
InChIKeyOLBFINMUWIHWEU-UHFFFAOYSA-N
MW383.31 g/mol
LogP3.73
Rot. Bonds2

About 7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene

7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 134869418) has the molecular formula C15H11F6NO2S and a molecular weight of 383.31 g/mol. Its IUPAC name is 7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene
PubChem CID134869418
Molecular FormulaC15H11F6NO2S
Molecular Weight383.31 g/mol
Exact Mass383.04
IUPAC Name7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene
SMILESCc1ccc(S(=O)(=O)N2C3C=CC2C(C(F)(F)F)=C3C(F)(F)F)cc1
InChIInChI=1S/C15H11F6NO2S/c1-8-2-4-9(5-3-8)25(23,24)22-10-6-7-11(22)13(15(19,20)21)12(10)14(16,17)18/h2-7,10-11H,1H3
InChIKeyOLBFINMUWIHWEU-UHFFFAOYSA-N
XLogP3.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 53.73
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

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
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole
CID 54127089
1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine
CID 59485705
1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine
CID 155605857
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734
6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene
CID 171935489
(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

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene (CID 134869418) is 7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene is Cc1ccc(S(=O)(=O)N2C3C=CC2C(C(F)(F)F)=C3C(F)(F)F)cc1.
What is the InChIKey of 7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is OLBFINMUWIHWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6NO2S/c1-8-2-4-9(5-3-8)25(23,24)22-10-6-7-11(22)13(15(19,20)21)12(10)14(16,17)18/h2-7,10-11H,1H3.
What are the key properties of 7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene?
7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 383.31 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 134869418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).