N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide

C12H14BrFN6O4S — CID 139381795

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H14BrFN6O4S/c13-8-6-7(2-3-9(8)14)17-12(18-21)10-11(20-24-19-10)16-4-1-5-25(15,22)23/h2-3,6,21H,1,4-5H2,(H,16,20)(H,17,18)(H2,15,22,23)
InChIKeyMYJXMCWXQKZHJB-UHFFFAOYSA-N
MW437.25 g/mol
LogP1.12
Rot. Bonds7

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139381795) has the molecular formula C12H14BrFN6O4S and a molecular weight of 437.25 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID139381795
Molecular FormulaC12H14BrFN6O4S
Molecular Weight437.25 g/mol
Exact Mass436.00
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H14BrFN6O4S/c13-8-6-7(2-3-9(8)14)17-12(18-21)10-11(20-24-19-10)16-4-1-5-25(15,22)23/h2-3,6,21H,1,4-5H2,(H,16,20)(H,17,18)(H2,15,22,23)
InChIKeyMYJXMCWXQKZHJB-UHFFFAOYSA-N
XLogP1.12
TPSA155.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide (CID 139381795) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is MYJXMCWXQKZHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN6O4S/c13-8-6-7(2-3-9(8)14)17-12(18-21)10-11(20-24-19-10)16-4-1-5-25(15,22)23/h2-3,6,21H,1,4-5H2,(H,16,20)(H,17,18)(H2,15,22,23).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 437.25 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-sulfamoylpropylamino)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139381795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).