tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate

C23H27BrFN7O7S — CID 118059798

About tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate

tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate (PubChem CID 118059798) has the molecular formula C23H27BrFN7O7S and a molecular weight of 644.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate
• PubChem CID: 118059798
• Molecular Formula: C23H27BrFN7O7S
• Molecular Weight: 644.48 g/mol
• Exact Mass: 643.09
• IUPAC Name: tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate
• SMILES: C=CCN(CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)S(=O)(=O)N(CC=C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H27BrFN7O7S/c1-6-11-30(40(35,36)31(12-7-2)21(33)37-23(3,4)5)13-10-26-19-18(27-39-28-19)20-29-38-22(34)32(20)15-8-9-17(25)16(24)14-15/h6-9,14H,1-2,10-13H2,3-5H3,(H,26,28)
• InChIKey: QFKFEXBPEHSIEV-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 165.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.48
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate?

The IUPAC name of tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate (CID 118059798) is tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate is C=CCN(CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)S(=O)(=O)N(CC=C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate?

The InChIKey is QFKFEXBPEHSIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrFN7O7S/c1-6-11-30(40(35,36)31(12-7-2)21(33)37-23(3,4)5)13-10-26-19-18(27-39-28-19)20-29-38-22(34)32(20)15-8-9-17(25)16(24)14-15/h6-9,14H,1-2,10-13H2,3-5H3,(H,26,28).

What are the key properties of tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate?

tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate has a molecular weight of 644.48 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 118059798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).