N'-(3-bromo-4-fluorophenyl)-4-[2-[1-(dimethylsulfamoyl)azetidin-3-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C16H21BrFN7O4S — CID 157411898

About N'-(3-bromo-4-fluorophenyl)-4-[2-[1-(dimethylsulfamoyl)azetidin-3-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[2-[1-(dimethylsulfamoyl)azetidin-3-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 157411898) has the molecular formula C16H21BrFN7O4S and a molecular weight of 506.36 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-[1-(dimethylsulfamoyl)azetidin-3-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-4-[2-[1-(dimethylsulfamoyl)azetidin-3-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 157411898
• Molecular Formula: C16H21BrFN7O4S
• Molecular Weight: 506.36 g/mol
• Exact Mass: 505.05
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[2-[1-(dimethylsulfamoyl)azetidin-3-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CN(C)S(=O)(=O)N1CC(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
• InChI: InChI=1S/C16H21BrFN7O4S/c1-24(2)30(27,28)25-8-10(9-25)5-6-19-15-14(22-29-23-15)16(21-26)20-11-3-4-13(18)12(17)7-11/h3-4,7,10,26H,5-6,8-9H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: KZAIIJDXLWEMEV-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 136.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.36
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-4-[2-[1-(dimethylsulfamoyl)azetidin-3-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-[1-(dimethylsulfamoyl)azetidin-3-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 157411898) is N'-(3-bromo-4-fluorophenyl)-4-[2-[1-(dimethylsulfamoyl)azetidin-3-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[2-[1-(dimethylsulfamoyl)azetidin-3-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CN(C)S(=O)(=O)N1CC(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.

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

The InChIKey is KZAIIJDXLWEMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN7O4S/c1-24(2)30(27,28)25-8-10(9-25)5-6-19-15-14(22-29-23-15)16(21-26)20-11-3-4-13(18)12(17)7-11/h3-4,7,10,26H,5-6,8-9H2,1-2H3,(H,19,23)(H,20,21).

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

N'-(3-bromo-4-fluorophenyl)-4-[2-[1-(dimethylsulfamoyl)azetidin-3-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 506.36 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-4-[2-[1-(dimethylsulfamoyl)azetidin-3-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 157411898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).