N'-(3-bromo-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide

C34H42Br2F3N21O12S3 — CID 157050591

About N'-(3-bromo-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 157050591) has the molecular formula C34H42Br2F3N21O12S3 and a molecular weight of 1262.93 g/mol. Its IUPAC name is N'-(3-bromo-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 157050591
• Molecular Formula: C34H42Br2F3N21O12S3
• Molecular Weight: 1262.93 g/mol
• Exact Mass: 1260.16
• IUPAC Name: N'-(3-bromo-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide
• SMILES: [2H]c1c([2H])c(/N=C(\NO)c2nonc2NC([2H])([2H])C([2H])([2H])NS(N)(=O)=O)c([2H])c(C)c1F.[2H]c1c([2H])c(/N=C(\NO)c2nonc2NCC([2H])NS(N)(=O)=O)c([2H])c(Br)c1F.[2H]c1cc(/N=C(\NO)c2nonc2NCC([2H])NS(N)(=O)=O)cc(Br)c1F
• InChI: InChI=1S/C12H16FN7O4S.2C11H13BrFN7O4S/c1-7-6-8(2-3-9(7)13)17-12(18-21)10-11(20-24-19-10)15-4-5-16-25(14,22)23;2*12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h2-3,6,16,21H,4-5H2,1H3,(H,15,20)(H,17,18)(H2,14,22,23);2*1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)/i2D,3D,4D2,5D2,6D;1D,2D,4D,5D;2D,4D
• InChIKey: AADRWHNWVDWTHU-PMAYBYPDSA-N
• XLogP: 0.25
• TPSA: 503.28 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.93
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

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-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide (CID 157050591) is N'-(3-bromo-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-bromo-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide is [2H]c1c([2H])c(/N=C(\NO)c2nonc2NC([2H])([2H])C([2H])([2H])NS(N)(=O)=O)c([2H])c(C)c1F.[2H]c1c([2H])c(/N=C(\NO)c2nonc2NCC([2H])NS(N)(=O)=O)c([2H])c(Br)c1F.[2H]c1cc(/N=C(\NO)c2nonc2NCC([2H])NS(N)(=O)=O)cc(Br)c1F.

What is the InChIKey of N'-(3-bromo-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is AADRWHNWVDWTHU-PMAYBYPDSA-N. The full InChI is InChI=1S/C12H16FN7O4S.2C11H13BrFN7O4S/c1-7-6-8(2-3-9(7)13)17-12(18-21)10-11(20-24-19-10)15-4-5-16-25(14,22)23;2*12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h2-3,6,16,21H,4-5H2,1H3,(H,15,20)(H,17,18)(H2,14,22,23);2*1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)/i2D,3D,4D2,5D2,6D;1D,2D,4D,5D;2D,4D.

What are the key properties of N'-(3-bromo-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-bromo-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 1262.93 g/mol, XLogP of 0.25, 21 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-5-deuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-4-[[2-deuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-hydroxy-4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-N'-(2,3,6-trideuterio-4-fluoro-5-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 157050591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).