3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C23H25BrFNO2S — CID 86305682

About 3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 86305682) has the molecular formula C23H25BrFNO2S and a molecular weight of 478.43 g/mol. Its IUPAC name is 3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: 3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
• PubChem CID: 86305682
• Molecular Formula: C23H25BrFNO2S
• Molecular Weight: 478.43 g/mol
• Exact Mass: 477.08
• IUPAC Name: 3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
• SMILES: C=C(C)CC1C2c3c(Br)cccc3C(CC2(C)C)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H25BrFNO2S/c1-14(2)12-19-22-21-17(6-5-7-18(21)24)20(13-23(22,3)4)26(19)29(27,28)16-10-8-15(25)9-11-16/h5-11,19-20,22H,1,12-13H2,2-4H3
• InChIKey: GZMCRXQGKJRDGQ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.43
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?

The IUPAC name of 3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 86305682) is 3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

What is the SMILES notation for 3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?

The canonical SMILES for 3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is C=C(C)CC1C2c3c(Br)cccc3C(CC2(C)C)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?

The InChIKey is GZMCRXQGKJRDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFNO2S/c1-14(2)12-19-22-21-17(6-5-7-18(21)24)20(13-23(22,3)4)26(19)29(27,28)16-10-8-15(25)9-11-16/h5-11,19-20,22H,1,12-13H2,2-4H3.

What are the key properties of 3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?

3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 478.43 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 86305682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).