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

C11H12BrFN6O5S — CID 137223162

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCCOc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C11H12BrFN6O5S/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-24-18-9)23-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)
InChIKeyWGSXVCLSVMYHFM-UHFFFAOYSA-N
MW439.22 g/mol
LogP0.20
Rot. Bonds7

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137223162) has the molecular formula C11H12BrFN6O5S and a molecular weight of 439.22 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137223162
Molecular FormulaC11H12BrFN6O5S
Molecular Weight439.22 g/mol
Exact Mass437.98
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCCOc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C11H12BrFN6O5S/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-24-18-9)23-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)
InChIKeyWGSXVCLSVMYHFM-UHFFFAOYSA-N
XLogP0.20
TPSA164.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.22
LogP ≤ 50.20
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-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 137223162) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)NCCOc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is WGSXVCLSVMYHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN6O5S/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-24-18-9)23-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 439.22 g/mol, XLogP of 0.20, 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-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137223162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).