N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C15H18BrFN6O5S2 — CID 137245032

About N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137245032) has the molecular formula C15H18BrFN6O5S2 and a molecular weight of 525.38 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 137245032
• Molecular Formula: C15H18BrFN6O5S2
• Molecular Weight: 525.38 g/mol
• Exact Mass: 523.99
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: C[S@@](=O)(CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)=NS(=O)(=O)C1CC1
• InChI: InChI=1S/C15H18BrFN6O5S2/c1-29(25,23-30(26,27)10-3-4-10)7-6-18-14-13(21-28-22-14)15(20-24)19-9-2-5-12(17)11(16)8-9/h2,5,8,10,24H,3-4,6-7H2,1H3,(H,18,22)(H,19,20)/t29-/m1/s1
• InChIKey: NRDYHQJRTJFILL-GDLZYMKVSA-N
• XLogP: 2.03
• TPSA: 159.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.38
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
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)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137245032) is N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is C[S@@](=O)(CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)=NS(=O)(=O)C1CC1.

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

The InChIKey is NRDYHQJRTJFILL-GDLZYMKVSA-N. The full InChI is InChI=1S/C15H18BrFN6O5S2/c1-29(25,23-30(26,27)10-3-4-10)7-6-18-14-13(21-28-22-14)15(20-24)19-9-2-5-12(17)11(16)8-9/h2,5,8,10,24H,3-4,6-7H2,1H3,(H,18,22)(H,19,20)/t29-/m1/s1.

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

N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 525.38 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137245032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).