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

C14H16BrF2N7O4S — CID 160940793

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

N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-sulfamoylpyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 160940793) has the molecular formula C14H16BrF2N7O4S and a molecular weight of 496.29 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-sulfamoylpyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-sulfamoylpyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 160940793
• Molecular Formula: C14H16BrF2N7O4S
• Molecular Weight: 496.29 g/mol
• Exact Mass: 495.01
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-sulfamoylpyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: NS(=O)(=O)N1CC[C@@](F)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
• InChI: InChI=1S/C14H16BrF2N7O4S/c15-9-5-8(1-2-10(9)16)20-13(21-25)11-12(23-28-22-11)19-6-14(17)3-4-24(7-14)29(18,26)27/h1-2,5,25H,3-4,6-7H2,(H,19,23)(H,20,21)(H2,18,26,27)/t14-/m1/s1
• InChIKey: PJDNSPKTTBHFRH-CQSZACIVSA-N
• XLogP: 1.06
• TPSA: 158.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.29
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	4
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-[[(3R)-3-fluoro-1-sulfamoylpyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-sulfamoylpyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 160940793) is N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-sulfamoylpyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

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

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

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

The InChIKey is PJDNSPKTTBHFRH-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16BrF2N7O4S/c15-9-5-8(1-2-10(9)16)20-13(21-25)11-12(23-28-22-11)19-6-14(17)3-4-24(7-14)29(18,26)27/h1-2,5,25H,3-4,6-7H2,(H,19,23)(H,20,21)(H2,18,26,27)/t14-/m1/s1.

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

N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-sulfamoylpyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 496.29 g/mol, XLogP of 1.06, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-sulfamoylpyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 160940793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).