N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide

C13H15BrFN7O5S — CID 139339345

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NC1(CONc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CC1
InChIInChI=1S/C13H15BrFN7O5S/c14-8-5-7(1-2-9(8)15)17-11(18-23)10-12(21-27-19-10)20-26-6-13(3-4-13)22-28(16,24)25/h1-2,5,22-23H,3-4,6H2,(H,17,18)(H,20,21)(H2,16,24,25)
InChIKeyMFIHZBQWIDWORX-UHFFFAOYSA-N
MW480.28 g/mol
LogP0.70
Rot. Bonds8

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139339345) has the molecular formula C13H15BrFN7O5S and a molecular weight of 480.28 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID139339345
Molecular FormulaC13H15BrFN7O5S
Molecular Weight480.28 g/mol
Exact Mass479.00
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NC1(CONc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CC1
InChIInChI=1S/C13H15BrFN7O5S/c14-8-5-7(1-2-9(8)15)17-11(18-23)10-12(21-27-19-10)20-26-6-13(3-4-13)22-28(16,24)25/h1-2,5,22-23H,3-4,6H2,(H,17,18)(H,20,21)(H2,16,24,25)
InChIKeyMFIHZBQWIDWORX-UHFFFAOYSA-N
XLogP0.70
TPSA176.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.28
LogP ≤ 50.70
H-Bond Donors ≤ 55
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-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 159775425
N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-sulfamoylpyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 160940793
4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137419404
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 163498718
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 160770200
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 149226252
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
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-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide
CID 137298193
[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145385759

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide (CID 139339345) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)NC1(CONc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CC1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is MFIHZBQWIDWORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN7O5S/c14-8-5-7(1-2-9(8)15)17-11(18-23)10-12(21-27-19-10)20-26-6-13(3-4-13)22-28(16,24)25/h1-2,5,22-23H,3-4,6H2,(H,17,18)(H,20,21)(H2,16,24,25).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 480.28 g/mol, XLogP of 0.70, 8 rotatable bonds, 5 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-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139339345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).