[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium

C21H19F6N6O7S2+ — CID 56627919

About [[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium

[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium (PubChem CID 56627919) has the molecular formula C21H19F6N6O7S2+ and a molecular weight of 645.54 g/mol. Its IUPAC name is [[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium.

Molecular Properties

• Compound Name: [[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium
• PubChem CID: 56627919
• Molecular Formula: C21H19F6N6O7S2+
• Molecular Weight: 645.54 g/mol
• Exact Mass: 645.07
• IUPAC Name: [[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium
• SMILES: COc1nc(NC(NS(=O)(=O)c2ccccc2C(F)(F)F)=[N+](OC)S(=O)(=O)c2ccccc2C(F)(F)F)nc(OC)n1
• InChI: InChI=1S/C21H18F6N6O7S2/c1-38-18-29-16(30-19(31-18)39-2)28-17(32-41(34,35)14-10-6-4-8-12(14)20(22,23)24)33(40-3)42(36,37)15-11-7-5-9-13(15)21(25,26)27/h4-11H,1-3H3,(H,28,29,30,31,32)/p+1
• InChIKey: VFXCROWVFZUGSE-UHFFFAOYSA-O
• XLogP: 2.64
• TPSA: 161.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.54
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium?

The IUPAC name of [[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium (CID 56627919) is [[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium.

What is the SMILES notation for [[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium?

The canonical SMILES for [[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium is COc1nc(NC(NS(=O)(=O)c2ccccc2C(F)(F)F)=[N+](OC)S(=O)(=O)c2ccccc2C(F)(F)F)nc(OC)n1.

What is the InChIKey of [[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium?

The InChIKey is VFXCROWVFZUGSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18F6N6O7S2/c1-38-18-29-16(30-19(31-18)39-2)28-17(32-41(34,35)14-10-6-4-8-12(14)20(22,23)24)33(40-3)42(36,37)15-11-7-5-9-13(15)21(25,26)27/h4-11H,1-3H3,(H,28,29,30,31,32)/p+1.

What are the key properties of [[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium?

[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium has a molecular weight of 645.54 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium is sourced from PubChem (CID 56627919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).