N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C12H13F4N7O4S — CID 135895382

About N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135895382) has the molecular formula C12H13F4N7O4S and a molecular weight of 427.34 g/mol. Its IUPAC name is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 135895382
• Molecular Formula: C12H13F4N7O4S
• Molecular Weight: 427.34 g/mol
• Exact Mass: 427.07
• IUPAC Name: N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: NS(=O)(=O)NCCNc1nonc1/C(=N/c1ccc(F)c(C(F)(F)F)c1)NO
• InChI: InChI=1S/C12H13F4N7O4S/c13-8-2-1-6(5-7(8)12(14,15)16)20-11(21-24)9-10(23-27-22-9)18-3-4-19-28(17,25)26/h1-2,5,19,24H,3-4H2,(H,18,23)(H,20,21)(H2,17,25,26)
• InChIKey: JIVHKHGOKPSNGR-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 167.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.34
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 135895382) is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)NCCNc1nonc1/C(=N/c1ccc(F)c(C(F)(F)F)c1)NO.

What is the InChIKey of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is JIVHKHGOKPSNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N7O4S/c13-8-2-1-6(5-7(8)12(14,15)16)20-11(21-24)9-10(23-27-22-9)18-3-4-19-28(17,25)26/h1-2,5,19,24H,3-4H2,(H,18,23)(H,20,21)(H2,17,25,26).

What are the key properties of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 427.34 g/mol, XLogP of 0.49, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135895382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).