N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide

C12H14BrFN6O5S — CID 137298216

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H14BrFN6O5S/c1-26(22,23)15-4-5-24-19-12-10(18-25-20-12)11(17-21)16-7-2-3-9(14)8(13)6-7/h2-3,6,15,21H,4-5H2,1H3,(H,16,17)(H,19,20)
InChIKeyMXSPPIFHWCVJBY-UHFFFAOYSA-N
MW453.25 g/mol
LogP0.92
Rot. Bonds8

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137298216) has the molecular formula C12H14BrFN6O5S and a molecular weight of 453.25 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137298216
Molecular FormulaC12H14BrFN6O5S
Molecular Weight453.25 g/mol
Exact Mass451.99
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H14BrFN6O5S/c1-26(22,23)15-4-5-24-19-12-10(18-25-20-12)11(17-21)16-7-2-3-9(14)8(13)6-7/h2-3,6,15,21H,4-5H2,1H3,(H,16,17)(H,19,20)
InChIKeyMXSPPIFHWCVJBY-UHFFFAOYSA-N
XLogP0.92
TPSA150.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.25
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide (CID 137298216) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(=O)NCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is MXSPPIFHWCVJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN6O5S/c1-26(22,23)15-4-5-24-19-12-10(18-25-20-12)11(17-21)16-7-2-3-9(14)8(13)6-7/h2-3,6,15,21H,4-5H2,1H3,(H,16,17)(H,19,20).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 453.25 g/mol, XLogP of 0.92, 8 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-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137298216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).