N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C17H22BrFN6O4S — CID 160770200

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 160770200) has the molecular formula C17H22BrFN6O4S and a molecular weight of 505.37 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 160770200
• Molecular Formula: C17H22BrFN6O4S
• Molecular Weight: 505.37 g/mol
• Exact Mass: 504.06
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: NS(=O)(=O)C1CCCCC1CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C17H22BrFN6O4S/c18-12-9-11(5-6-13(12)19)22-17(23-26)15-16(25-29-24-15)21-8-7-10-3-1-2-4-14(10)30(20,27)28/h5-6,9-10,14,26H,1-4,7-8H2,(H,21,25)(H,22,23)(H2,20,27,28)
• InChIKey: MPJZVXNHKMHNOD-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 155.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.37
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 160770200) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)C1CCCCC1CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is MPJZVXNHKMHNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN6O4S/c18-12-9-11(5-6-13(12)19)22-17(23-26)15-16(25-29-24-15)21-8-7-10-3-1-2-4-14(10)30(20,27)28/h5-6,9-10,14,26H,1-4,7-8H2,(H,21,25)(H,22,23)(H2,20,27,28).

What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 505.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 160770200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).