10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one

C19H14F3N3O3S — CID 163479782

About 10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one

10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one (PubChem CID 163479782) has the molecular formula C19H14F3N3O3S and a molecular weight of 421.40 g/mol. Its IUPAC name is 10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one.

Molecular Properties

• Compound Name: 10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one
• PubChem CID: 163479782
• Molecular Formula: C19H14F3N3O3S
• Molecular Weight: 421.40 g/mol
• Exact Mass: 421.07
• IUPAC Name: 10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one
• SMILES: [H]/N=C/C1=C(N)C(=O)C2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C19H14F3N3O3S/c20-19(21,22)10-5-7-11(8-6-10)29(27,28)25-16-12-3-1-2-4-13(12)17(25)18(26)15(24)14(16)9-23/h1-9,16-17,23H,24H2/b23-9+
• InChIKey: CDOAKRGSBVYRQB-NUGSKGIGSA-N
• XLogP: 2.94
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.40
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one?

The IUPAC name of 10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one (CID 163479782) is 10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one.

What is the SMILES notation for 10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one?

The canonical SMILES for 10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one is [H]/N=C/C1=C(N)C(=O)C2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one?

The InChIKey is CDOAKRGSBVYRQB-NUGSKGIGSA-N. The full InChI is InChI=1S/C19H14F3N3O3S/c20-19(21,22)10-5-7-11(8-6-10)29(27,28)25-16-12-3-1-2-4-13(12)17(25)18(26)15(24)14(16)9-23/h1-9,16-17,23H,24H2/b23-9+.

What are the key properties of 10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one?

10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one has a molecular weight of 421.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one is sourced from PubChem (CID 163479782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).