butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate

C17H19BrFN7O7S — CID 131744752

About butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate

butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate (PubChem CID 131744752) has the molecular formula C17H19BrFN7O7S and a molecular weight of 564.35 g/mol. Its IUPAC name is butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate.

Molecular Properties

• Compound Name: butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate
• PubChem CID: 131744752
• Molecular Formula: C17H19BrFN7O7S
• Molecular Weight: 564.35 g/mol
• Exact Mass: 563.02
• IUPAC Name: butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate
• SMILES: CCCCOC(=O)NS(=O)(=O)NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
• InChI: InChI=1S/C17H19BrFN7O7S/c1-2-3-8-31-16(27)25-34(29,30)21-7-6-20-14-13(22-33-23-14)15-24-32-17(28)26(15)10-4-5-12(19)11(18)9-10/h4-5,9,21H,2-3,6-8H2,1H3,(H,20,23)(H,25,27)
• InChIKey: UDMAUCQEZRMSKI-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 183.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.35
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate?

The IUPAC name of butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate (CID 131744752) is butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate.

What is the SMILES notation for butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate?

The canonical SMILES for butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate is CCCCOC(=O)NS(=O)(=O)NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.

What is the InChIKey of butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate?

The InChIKey is UDMAUCQEZRMSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN7O7S/c1-2-3-8-31-16(27)25-34(29,30)21-7-6-20-14-13(22-33-23-14)15-24-32-17(28)26(15)10-4-5-12(19)11(18)9-10/h4-5,9,21H,2-3,6-8H2,1H3,(H,20,23)(H,25,27).

What are the key properties of butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate?

butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate has a molecular weight of 564.35 g/mol, XLogP of 1.55, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate is sourced from PubChem (CID 131744752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).