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

C13H16BrFN6O4S — CID 139381448

IUPACN'-(3-bromo-4-fluorophenyl)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCCNS(=O)(=O)CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H16BrFN6O4S/c1-2-17-26(23,24)6-5-16-12-11(20-25-21-12)13(19-22)18-8-3-4-10(15)9(14)7-8/h3-4,7,17,22H,2,5-6H2,1H3,(H,16,21)(H,18,19)
InChIKeyOPLHEFUSERQLPR-UHFFFAOYSA-N
MW451.28 g/mol
LogP1.38
Rot. Bonds8

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

N'-(3-bromo-4-fluorophenyl)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139381448) has the molecular formula C13H16BrFN6O4S and a molecular weight of 451.28 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID139381448
Molecular FormulaC13H16BrFN6O4S
Molecular Weight451.28 g/mol
Exact Mass450.01
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCCNS(=O)(=O)CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H16BrFN6O4S/c1-2-17-26(23,24)6-5-16-12-11(20-25-21-12)13(19-22)18-8-3-4-10(15)9(14)7-8/h3-4,7,17,22H,2,5-6H2,1H3,(H,16,21)(H,18,19)
InChIKeyOPLHEFUSERQLPR-UHFFFAOYSA-N
XLogP1.38
TPSA141.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 139381448) is N'-(3-bromo-4-fluorophenyl)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CCNS(=O)(=O)CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is OPLHEFUSERQLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN6O4S/c1-2-17-26(23,24)6-5-16-12-11(20-25-21-12)13(19-22)18-8-3-4-10(15)9(14)7-8/h3-4,7,17,22H,2,5-6H2,1H3,(H,16,21)(H,18,19).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 451.28 g/mol, XLogP of 1.38, 8 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)-4-[2-(ethylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139381448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).