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

C12H15BrFN9O4S — CID 137419404

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

4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137419404) has the molecular formula C12H15BrFN9O4S and a molecular weight of 480.28 g/mol. Its IUPAC name is 4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 137419404
• Molecular Formula: C12H15BrFN9O4S
• Molecular Weight: 480.28 g/mol
• Exact Mass: 479.01
• IUPAC Name: 4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: N/C(=N\CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NS(N)(=O)=O
• InChI: InChI=1S/C12H15BrFN9O4S/c13-7-5-6(1-2-8(7)14)19-11(20-24)9-10(22-27-21-9)17-3-4-18-12(15)23-28(16,25)26/h1-2,5,24H,3-4H2,(H,17,22)(H,19,20)(H3,15,18,23)(H2,16,25,26)
• InChIKey: HXNLNXMAQVNESD-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 206.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.28
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	6
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 4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of 4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137419404) is 4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for 4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NS(N)(=O)=O.

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

The InChIKey is HXNLNXMAQVNESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN9O4S/c13-7-5-6(1-2-8(7)14)19-11(20-24)9-10(22-27-21-9)17-3-4-18-12(15)23-28(16,25)26/h1-2,5,24H,3-4H2,(H,17,22)(H,19,20)(H3,15,18,23)(H2,16,25,26).

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

4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 480.28 g/mol, XLogP of -0.45, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137419404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).