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

C14H18BrFN6O5S2 — CID 137217286

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOCCNS(=O)(=O)NCCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C14H18BrFN6O5S2/c1-26-6-4-17-29(24,25)18-5-7-28-14-12(21-27-22-14)13(20-23)19-9-2-3-11(16)10(15)8-9/h2-3,8,17-18,23H,4-7H2,1H3,(H,19,20)
InChIKeyRNLYDDMYAFRTNT-UHFFFAOYSA-N
MW513.37 g/mol
LogP1.19
Rot. Bonds11

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137217286) has the molecular formula C14H18BrFN6O5S2 and a molecular weight of 513.37 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137217286
Molecular FormulaC14H18BrFN6O5S2
Molecular Weight513.37 g/mol
Exact Mass511.99
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOCCNS(=O)(=O)NCCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C14H18BrFN6O5S2/c1-26-6-4-17-29(24,25)18-5-7-28-14-12(21-27-22-14)13(20-23)19-9-2-3-11(16)10(15)8-9/h2-3,8,17-18,23H,4-7H2,1H3,(H,19,20)
InChIKeyRNLYDDMYAFRTNT-UHFFFAOYSA-N
XLogP1.19
TPSA150.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 51.19
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-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide (CID 137217286) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide is COCCNS(=O)(=O)NCCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is RNLYDDMYAFRTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN6O5S2/c1-26-6-4-17-29(24,25)18-5-7-28-14-12(21-27-22-14)13(20-23)19-9-2-3-11(16)10(15)8-9/h2-3,8,17-18,23H,4-7H2,1H3,(H,19,20).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 513.37 g/mol, XLogP of 1.19, 11 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-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137217286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).