3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C26H23F3N4O6S — CID 67365065

About 3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 67365065) has the molecular formula C26H23F3N4O6S and a molecular weight of 576.55 g/mol. Its IUPAC name is 3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67365065
• Molecular Formula: C26H23F3N4O6S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.13
• IUPAC Name: 3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC(NS(=O)(=O)c3ccc4oc5ccccc5c4c3)CC2=O)c1
• InChI: InChI=1S/C24H22N4O4S.C2HF3O2/c25-24(26)16-5-3-4-15(10-16)13-28-14-17(11-23(28)29)27-33(30,31)18-8-9-22-20(12-18)19-6-1-2-7-21(19)32-22;3-2(4,5)1(6)7/h1-10,12,17,27H,11,13-14H2,(H3,25,26);(H,6,7)
• InChIKey: QTHKUMNHZWIGOG-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 166.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 67365065) is 3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC(NS(=O)(=O)c3ccc4oc5ccccc5c4c3)CC2=O)c1.

What is the InChIKey of 3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is QTHKUMNHZWIGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S.C2HF3O2/c25-24(26)16-5-3-4-15(10-16)13-28-14-17(11-23(28)29)27-33(30,31)18-8-9-22-20(12-18)19-6-1-2-7-21(19)32-22;3-2(4,5)1(6)7/h1-10,12,17,27H,11,13-14H2,(H3,25,26);(H,6,7).

What are the key properties of 3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 576.55 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(dibenzofuran-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67365065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).