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

C11H13BrFN7O5S — CID 137298227

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C11H13BrFN7O5S/c12-7-5-6(1-2-8(7)13)16-10(17-21)9-11(20-25-18-9)19-24-4-3-15-26(14,22)23/h1-2,5,15,21H,3-4H2,(H,16,17)(H,19,20)(H2,14,22,23)
InChIKeyQRXBDOPIJPMBHG-UHFFFAOYSA-N
MW454.24 g/mol
LogP0.16
Rot. Bonds8

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137298227) has the molecular formula C11H13BrFN7O5S and a molecular weight of 454.24 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137298227
Molecular FormulaC11H13BrFN7O5S
Molecular Weight454.24 g/mol
Exact Mass452.99
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C11H13BrFN7O5S/c12-7-5-6(1-2-8(7)13)16-10(17-21)9-11(20-25-18-9)19-24-4-3-15-26(14,22)23/h1-2,5,15,21H,3-4H2,(H,16,17)(H,19,20)(H2,14,22,23)
InChIKeyQRXBDOPIJPMBHG-UHFFFAOYSA-N
XLogP0.16
TPSA176.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.24
LogP ≤ 50.16
H-Bond Donors ≤ 55
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-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide (CID 137298227) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide is NS(=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-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is QRXBDOPIJPMBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN7O5S/c12-7-5-6(1-2-8(7)13)16-10(17-21)9-11(20-25-18-9)19-24-4-3-15-26(14,22)23/h1-2,5,15,21H,3-4H2,(H,16,17)(H,19,20)(H2,14,22,23).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 454.24 g/mol, XLogP of 0.16, 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-[2-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137298227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).