[4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate

C18H17BrFN7O7S — CID 176517322

About [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate

[4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate (PubChem CID 176517322) has the molecular formula C18H17BrFN7O7S and a molecular weight of 574.35 g/mol. Its IUPAC name is [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate.

Molecular Properties

• Compound Name: [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate
• PubChem CID: 176517322
• Molecular Formula: C18H17BrFN7O7S
• Molecular Weight: 574.35 g/mol
• Exact Mass: 573.01
• IUPAC Name: [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate
• SMILES: NC(=O)OS(=O)(=O)NC1CCC(Nc2nonc2C2=NOC(=C=O)N2c2ccc(F)c(Br)c2)CC1
• InChI: InChI=1S/C18H17BrFN7O7S/c19-12-7-11(5-6-13(12)20)27-14(8-28)32-25-17(27)15-16(24-34-23-15)22-9-1-3-10(4-2-9)26-35(30,31)33-18(21)29/h5-7,9-10,26H,1-4H2,(H2,21,29)(H,22,24)
• InChIKey: XLEZNRXEILHUAK-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 191.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.35
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate?

The IUPAC name of [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate (CID 176517322) is [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate.

What is the SMILES notation for [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate?

The canonical SMILES for [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate is NC(=O)OS(=O)(=O)NC1CCC(Nc2nonc2C2=NOC(=C=O)N2c2ccc(F)c(Br)c2)CC1.

What is the InChIKey of [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate?

The InChIKey is XLEZNRXEILHUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN7O7S/c19-12-7-11(5-6-13(12)20)27-14(8-28)32-25-17(27)15-16(24-34-23-15)22-9-1-3-10(4-2-9)26-35(30,31)33-18(21)29/h5-7,9-10,26H,1-4H2,(H2,21,29)(H,22,24).

What are the key properties of [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate?

[4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate has a molecular weight of 574.35 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate is sourced from PubChem (CID 176517322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).