[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] carbamate

C16H15BrFN7O7S — CID 175227813

About [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] carbamate

[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] carbamate (PubChem CID 175227813) has the molecular formula C16H15BrFN7O7S and a molecular weight of 548.31 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]ethyl-prop-2-enylsulfamoyl] carbamate.

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]ethyl-prop-2-enylsulfamoyl] carbamate
• PubChem CID: 175227813
• Molecular Formula: C16H15BrFN7O7S
• Molecular Weight: 548.31 g/mol
• Exact Mass: 546.99
• IUPAC Name: [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] carbamate
• SMILES: C=CCN(CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)S(=O)(=O)OC(N)=O
• InChI: InChI=1S/C16H15BrFN7O7S/c1-2-6-24(33(28,29)31-15(19)26)7-5-20-13-12(21-32-22-13)14-23-30-16(27)25(14)9-3-4-11(18)10(17)8-9/h2-4,8H,1,5-7H2,(H2,19,26)(H,20,22)
• InChIKey: FQJMTMSWOZGWQZ-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 188.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.31
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
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 [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] carbamate?

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]ethyl-prop-2-enylsulfamoyl] carbamate (CID 175227813) is [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] carbamate.

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]ethyl-prop-2-enylsulfamoyl] carbamate?

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]ethyl-prop-2-enylsulfamoyl] carbamate is C=CCN(CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)S(=O)(=O)OC(N)=O.

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]ethyl-prop-2-enylsulfamoyl] carbamate?

The InChIKey is FQJMTMSWOZGWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN7O7S/c1-2-6-24(33(28,29)31-15(19)26)7-5-20-13-12(21-32-22-13)14-23-30-16(27)25(14)9-3-4-11(18)10(17)8-9/h2-4,8H,1,5-7H2,(H2,19,26)(H,20,22).

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]ethyl-prop-2-enylsulfamoyl] carbamate?

[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] carbamate has a molecular weight of 548.31 g/mol, XLogP of 1.02, 10 rotatable bonds, 2 hydrogen bond donors, and 12 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]ethyl-prop-2-enylsulfamoyl] carbamate is sourced from PubChem (CID 175227813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).