4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole

C13H13BrFN7O5S — CID 66605547

IUPAC4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
SMILESNS(=O)(=O)NCCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H13BrFN7O5S/c14-8-6-7(2-3-9(8)15)22-12(21-26-13(22)23)10-11(20-27-19-10)17-4-1-5-18-28(16,24)25/h2-3,6,18H,1,4-5H2,(H,17,20)(H2,16,24,25)
InChIKeyLBZSTWMLTKWCAL-UHFFFAOYSA-N
MW478.26 g/mol
LogP0.37
Rot. Bonds8

About 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole

4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole (PubChem CID 66605547) has the molecular formula C13H13BrFN7O5S and a molecular weight of 478.26 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
PubChem CID66605547
Molecular FormulaC13H13BrFN7O5S
Molecular Weight478.26 g/mol
Exact Mass476.99
IUPAC Name4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
SMILESNS(=O)(=O)NCCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H13BrFN7O5S/c14-8-6-7(2-3-9(8)15)22-12(21-26-13(22)23)10-11(20-27-19-10)17-4-1-5-18-28(16,24)25/h2-3,6,18H,1,4-5H2,(H,17,20)(H2,16,24,25)
InChIKeyLBZSTWMLTKWCAL-UHFFFAOYSA-N
XLogP0.37
TPSA171.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.26
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Incb24360
CID 135564890
N-(3-Bromo-4-fluorophenyl)-N'-hydroxy-4-({2-[(methylsulfonyl)amino]ethyl}amino)-1,2,5-oxadiazole-3-carboximidamide
CID 135895369
Ido-IN-3
CID 136898218
N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137245067
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137640065
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-sulfamoylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 139381447
N'-(3-bromo-4-fluorophenyl)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139381448
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 139381795
N'-(3-bromo-4-fluorophenyl)-4-[2-(dimethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139381821
N'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139381865
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 141764420
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylpiperidin-4-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 141764423

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole (CID 66605547) is 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole is NS(=O)(=O)NCCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The InChIKey is LBZSTWMLTKWCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN7O5S/c14-8-6-7(2-3-9(8)15)22-12(21-26-13(22)23)10-11(20-27-19-10)17-4-1-5-18-28(16,24)25/h2-3,6,18H,1,4-5H2,(H,17,20)(H2,16,24,25).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 478.26 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 66605547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).