N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide

C15H19BrFN7O5S — CID 158840632

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 158840632) has the molecular formula C15H19BrFN7O5S and a molecular weight of 508.33 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 158840632
• Molecular Formula: C15H19BrFN7O5S
• Molecular Weight: 508.33 g/mol
• Exact Mass: 507.03
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CNS(=O)(=O)N1CC[C@@](O)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
• InChI: InChI=1S/C15H19BrFN7O5S/c1-18-30(27,28)24-5-4-15(25,8-24)7-19-13-12(22-29-23-13)14(21-26)20-9-2-3-11(17)10(16)6-9/h2-3,6,18,25-26H,4-5,7-8H2,1H3,(H,19,23)(H,20,21)/t15-/m1/s1
• InChIKey: MMCOCUYKGHICNG-OAHLLOKOSA-N
• XLogP: 0.34
• TPSA: 165.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.33
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 158840632) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is CNS(=O)(=O)N1CC[C@@](O)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is MMCOCUYKGHICNG-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19BrFN7O5S/c1-18-30(27,28)24-5-4-15(25,8-24)7-19-13-12(22-29-23-13)14(21-26)20-9-2-3-11(17)10(16)6-9/h2-3,6,18,25-26H,4-5,7-8H2,1H3,(H,19,23)(H,20,21)/t15-/m1/s1.

What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 508.33 g/mol, XLogP of 0.34, 7 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-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 158840632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).