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

C13H17BrFN7O5S — CID 139339346

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-(sulfamoylamino)butoxyamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139339346) has the molecular formula C13H17BrFN7O5S and a molecular weight of 482.29 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-(sulfamoylamino)butoxyamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-(sulfamoylamino)butoxyamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 139339346
• Molecular Formula: C13H17BrFN7O5S
• Molecular Weight: 482.29 g/mol
• Exact Mass: 481.02
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-(sulfamoylamino)butoxyamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: NS(=O)(=O)NCCCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C13H17BrFN7O5S/c14-9-7-8(3-4-10(9)15)18-12(19-23)11-13(22-27-20-11)21-26-6-2-1-5-17-28(16,24)25/h3-4,7,17,23H,1-2,5-6H2,(H,18,19)(H,21,22)(H2,16,24,25)
• InChIKey: RBOJYKDGGPZMCZ-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 176.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.29
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	5
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-bromo-4-fluorophenyl)-N-hydroxy-4-[4-(sulfamoylamino)butoxyamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-(sulfamoylamino)butoxyamino]-1,2,5-oxadiazole-3-carboximidamide (CID 139339346) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-(sulfamoylamino)butoxyamino]-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-(sulfamoylamino)butoxyamino]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)NCCCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.

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

The InChIKey is RBOJYKDGGPZMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN7O5S/c14-9-7-8(3-4-10(9)15)18-12(19-23)11-13(22-27-20-11)21-26-6-2-1-5-17-28(16,24)25/h3-4,7,17,23H,1-2,5-6H2,(H,18,19)(H,21,22)(H2,16,24,25).

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-(sulfamoylamino)butoxyamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 482.29 g/mol, XLogP of 0.95, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-(sulfamoylamino)butoxyamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139339346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).