2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl-tert-butylcarbamic acid

C17H19BrFN7O7S — CID 66605338

About 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl-tert-butylcarbamic acid

2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl-tert-butylcarbamic acid (PubChem CID 66605338) has the molecular formula C17H19BrFN7O7S and a molecular weight of 564.35 g/mol. Its IUPAC name is 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl-tert-butylcarbamic acid
• PubChem CID: 66605338
• Molecular Formula: C17H19BrFN7O7S
• Molecular Weight: 564.35 g/mol
• Exact Mass: 563.02
• IUPAC Name: 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl-tert-butylcarbamic acid
• SMILES: CC(C)(C)N(C(=O)O)S(=O)(=O)NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
• InChI: InChI=1S/C17H19BrFN7O7S/c1-17(2,3)26(15(27)28)34(30,31)21-7-6-20-13-12(22-33-23-13)14-24-32-16(29)25(14)9-4-5-11(19)10(18)8-9/h4-5,8,21H,6-7H2,1-3H3,(H,20,23)(H,27,28)
• InChIKey: GXCIHCIQAPAJFC-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 185.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.35
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl-tert-butylcarbamic acid (CID 66605338) is 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl-tert-butylcarbamic acid.

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

The canonical SMILES for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)S(=O)(=O)NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.

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

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

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

2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl-tert-butylcarbamic acid has a molecular weight of 564.35 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl-tert-butylcarbamic acid is sourced from PubChem (CID 66605338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).