N'-(3-bromo-4-fluorophenyl)-4-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C22H32BrFN8O5S — CID 142514598

About N'-(3-bromo-4-fluorophenyl)-4-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 142514598) has the molecular formula C22H32BrFN8O5S and a molecular weight of 619.52 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-4-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 142514598
• Molecular Formula: C22H32BrFN8O5S
• Molecular Weight: 619.52 g/mol
• Exact Mass: 618.14
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CC(C)(O)C/N=C(\NCCNCCCc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C22H32BrFN8O5S/c1-22(2,33)13-27-21(32-38(35,36)15-6-7-15)26-11-10-25-9-3-4-18-19(31-37-30-18)20(29-34)28-14-5-8-17(24)16(23)12-14/h5,8,12,15,25,33-34H,3-4,6-7,9-11,13H2,1-2H3,(H,28,29)(H2,26,27,32)
• InChIKey: ZBCZAWWQCXHPAF-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 186.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.52
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 142514598) is N'-(3-bromo-4-fluorophenyl)-4-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CC(C)(O)C/N=C(\NCCNCCCc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NS(=O)(=O)C1CC1.

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

The InChIKey is ZBCZAWWQCXHPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrFN8O5S/c1-22(2,33)13-27-21(32-38(35,36)15-6-7-15)26-11-10-25-9-3-4-18-19(31-37-30-18)20(29-34)28-14-5-8-17(24)16(23)12-14/h5,8,12,15,25,33-34H,3-4,6-7,9-11,13H2,1-2H3,(H,28,29)(H2,26,27,32).

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

N'-(3-bromo-4-fluorophenyl)-4-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 619.52 g/mol, XLogP of 1.35, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-4-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 142514598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).