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

C12H12FN7O5S — CID 138737767

IUPACN'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESN#Cc1cc(/N=C(\NO)c2nonc2OCCNS(N)(=O)=O)ccc1F
InChIInChI=1S/C12H12FN7O5S/c13-9-2-1-8(5-7(9)6-14)17-11(18-21)10-12(20-25-19-10)24-4-3-16-26(15,22)23/h1-2,5,16,21H,3-4H2,(H,17,18)(H2,15,22,23)
InChIKeyKHOWKAANXHGCGV-UHFFFAOYSA-N
MW385.34 g/mol
LogP-0.69
Rot. Bonds7

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

N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 138737767) has the molecular formula C12H12FN7O5S and a molecular weight of 385.34 g/mol. Its IUPAC name is N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID138737767
Molecular FormulaC12H12FN7O5S
Molecular Weight385.34 g/mol
Exact Mass385.06
IUPAC NameN'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESN#Cc1cc(/N=C(\NO)c2nonc2OCCNS(N)(=O)=O)ccc1F
InChIInChI=1S/C12H12FN7O5S/c13-9-2-1-8(5-7(9)6-14)17-11(18-21)10-12(20-25-19-10)24-4-3-16-26(15,22)23/h1-2,5,16,21H,3-4H2,(H,17,18)(H2,15,22,23)
InChIKeyKHOWKAANXHGCGV-UHFFFAOYSA-N
XLogP-0.69
TPSA188.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 5-0.69
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-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 138737767) is N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide is N#Cc1cc(/N=C(\NO)c2nonc2OCCNS(N)(=O)=O)ccc1F.
What is the InChIKey of N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is KHOWKAANXHGCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN7O5S/c13-9-2-1-8(5-7(9)6-14)17-11(18-21)10-12(20-25-19-10)24-4-3-16-26(15,22)23/h1-2,5,16,21H,3-4H2,(H,17,18)(H2,15,22,23).
What are the key properties of N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 385.34 g/mol, XLogP of -0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 138737767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).