N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide

C13H14BrFN6O6S — CID 159775425

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)N1CC(O)(COc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
InChIInChI=1S/C13H14BrFN6O6S/c14-8-3-7(1-2-9(8)15)17-11(18-23)10-12(20-27-19-10)26-6-13(22)4-21(5-13)28(16,24)25/h1-3,22-23H,4-6H2,(H,17,18)(H2,16,24,25)
InChIKeyYOJNGQMGUROENG-UHFFFAOYSA-N
MW481.26 g/mol
LogP-0.34
Rot. Bonds6

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 159775425) has the molecular formula C13H14BrFN6O6S and a molecular weight of 481.26 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID159775425
Molecular FormulaC13H14BrFN6O6S
Molecular Weight481.26 g/mol
Exact Mass479.99
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)N1CC(O)(COc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
InChIInChI=1S/C13H14BrFN6O6S/c14-8-3-7(1-2-9(8)15)17-11(18-23)10-12(20-27-19-10)26-6-13(22)4-21(5-13)28(16,24)25/h1-3,22-23H,4-6H2,(H,17,18)(H2,16,24,25)
InChIKeyYOJNGQMGUROENG-UHFFFAOYSA-N
XLogP-0.34
TPSA176.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.26
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157180310
4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 138737795
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide
CID 158061534
N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-sulfamoylpyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 160940793
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide
CID 139339345
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 158840632
1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea
CID 138737878
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 162720092
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 149226252
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2-sulfamoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
CID 175435330
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide
CID 137223131
N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 153114252

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 159775425) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)N1CC(O)(COc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is YOJNGQMGUROENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN6O6S/c14-8-3-7(1-2-9(8)15)17-11(18-23)10-12(20-27-19-10)26-6-13(22)4-21(5-13)28(16,24)25/h1-3,22-23H,4-6H2,(H,17,18)(H2,16,24,25).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 481.26 g/mol, XLogP of -0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 159775425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).