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

C21H22BrFN6O4S — CID 175435338

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 175435338) has the molecular formula C21H22BrFN6O4S and a molecular weight of 553.41 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 175435338
• Molecular Formula: C21H22BrFN6O4S
• Molecular Weight: 553.41 g/mol
• Exact Mass: 552.06
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCCC2CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)cc1
• InChI: InChI=1S/C21H22BrFN6O4S/c1-13-4-7-16(8-5-13)34(31,32)29-10-2-3-15(29)12-24-20-19(27-33-28-20)21(26-30)25-14-6-9-18(23)17(22)11-14/h4-9,11,15,30H,2-3,10,12H2,1H3,(H,24,28)(H,25,26)
• InChIKey: WHRZDQZJPXDOQW-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 132.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	3.60
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)-N-hydroxy-4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 175435338) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is Cc1ccc(S(=O)(=O)N2CCCC2CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)cc1.

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

The InChIKey is WHRZDQZJPXDOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN6O4S/c1-13-4-7-16(8-5-13)34(31,32)29-10-2-3-15(29)12-24-20-19(27-33-28-20)21(26-30)25-14-6-9-18(23)17(22)11-14/h4-9,11,15,30H,2-3,10,12H2,1H3,(H,24,28)(H,25,26).

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 553.41 g/mol, XLogP of 3.60, 7 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)-N-hydroxy-4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 175435338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).