[[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate

C20H17ClF4N6O5S — CID 87869107

About [[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate

[[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87869107) has the molecular formula C20H17ClF4N6O5S and a molecular weight of 564.91 g/mol. Its IUPAC name is [[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 87869107
• Molecular Formula: C20H17ClF4N6O5S
• Molecular Weight: 564.91 g/mol
• Exact Mass: 564.06
• IUPAC Name: [[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
• SMILES: NS(=O)(=O)c1ccc(CCNCc2nonc2/C(=N/c2ccc(F)c(Cl)c2)NOC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C20H17ClF4N6O5S/c21-14-9-12(3-6-15(14)22)28-18(31-35-19(32)20(23,24)25)17-16(29-36-30-17)10-27-8-7-11-1-4-13(5-2-11)37(26,33)34/h1-6,9,27H,7-8,10H2,(H,28,31)(H2,26,33,34)
• InChIKey: IIFTYXFBMLMJGH-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 161.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.91
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (CID 87869107) is [[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is NS(=O)(=O)c1ccc(CCNCc2nonc2/C(=N/c2ccc(F)c(Cl)c2)NOC(=O)C(F)(F)F)cc1.

What is the InChIKey of [[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is IIFTYXFBMLMJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N6O5S/c21-14-9-12(3-6-15(14)22)28-18(31-35-19(32)20(23,24)25)17-16(29-36-30-17)10-27-8-7-11-1-4-13(5-2-11)37(26,33)34/h1-6,9,27H,7-8,10H2,(H,28,31)(H2,26,33,34).

What are the key properties of [[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

[[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 564.91 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87869107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).