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

C14H14BrF4N7O4S2 — CID 137419563

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[[methanesulfonamido-(trifluoromethylamino)methylidene]amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137419563) has the molecular formula C14H14BrF4N7O4S2 and a molecular weight of 564.34 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[[methanesulfonamido-(trifluoromethylamino)methylidene]amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[[methanesulfonamido-(trifluoromethylamino)methylidene]amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 137419563
• Molecular Formula: C14H14BrF4N7O4S2
• Molecular Weight: 564.34 g/mol
• Exact Mass: 562.97
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[[methanesulfonamido-(trifluoromethylamino)methylidene]amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CS(=O)(=O)N/C(=N/CCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(F)(F)F
• InChI: InChI=1S/C14H14BrF4N7O4S2/c1-32(28,29)26-13(22-14(17,18)19)20-4-5-31-12-10(24-30-25-12)11(23-27)21-7-2-3-9(16)8(15)6-7/h2-3,6,27H,4-5H2,1H3,(H,21,23)(H2,20,22,26)
• InChIKey: YVCLFNKJBITCHV-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 154.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.34
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
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': 'N-C-halo', '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-[[methanesulfonamido-(trifluoromethylamino)methylidene]amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[[methanesulfonamido-(trifluoromethylamino)methylidene]amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide (CID 137419563) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[[methanesulfonamido-(trifluoromethylamino)methylidene]amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[[methanesulfonamido-(trifluoromethylamino)methylidene]amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(=O)N/C(=N/CCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(F)(F)F.

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

The InChIKey is YVCLFNKJBITCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF4N7O4S2/c1-32(28,29)26-13(22-14(17,18)19)20-4-5-31-12-10(24-30-25-12)11(23-27)21-7-2-3-9(16)8(15)6-7/h2-3,6,27H,4-5H2,1H3,(H,21,23)(H2,20,22,26).

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[[methanesulfonamido-(trifluoromethylamino)methylidene]amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 564.34 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 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-[2-[[methanesulfonamido-(trifluoromethylamino)methylidene]amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137419563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).