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

C12H13F3N6O5S — CID 138738325

IUPACN'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCCOc1nonc1/C(=N/c1ccc(F)c(C(F)F)c1)NO
InChIInChI=1S/C12H13F3N6O5S/c13-8-2-1-6(5-7(8)10(14)15)18-11(19-22)9-12(21-26-20-9)25-4-3-17-27(16,23)24/h1-2,5,10,17,22H,3-4H2,(H,18,19)(H2,16,23,24)
InChIKeyBKKVGFDVJGTJIZ-UHFFFAOYSA-N
MW410.33 g/mol
LogP0.38
Rot. Bonds8

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

N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 138738325) has the molecular formula C12H13F3N6O5S and a molecular weight of 410.33 g/mol. Its IUPAC name is N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID138738325
Molecular FormulaC12H13F3N6O5S
Molecular Weight410.33 g/mol
Exact Mass410.06
IUPAC NameN'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCCOc1nonc1/C(=N/c1ccc(F)c(C(F)F)c1)NO
InChIInChI=1S/C12H13F3N6O5S/c13-8-2-1-6(5-7(8)10(14)15)18-11(19-22)9-12(21-26-20-9)25-4-3-17-27(16,23)24/h1-2,5,10,17,22H,3-4H2,(H,18,19)(H2,16,23,24)
InChIKeyBKKVGFDVJGTJIZ-UHFFFAOYSA-N
XLogP0.38
TPSA164.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 50.38
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-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 138738325) is N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)NCCOc1nonc1/C(=N/c1ccc(F)c(C(F)F)c1)NO.
What is the InChIKey of N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is BKKVGFDVJGTJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O5S/c13-8-2-1-6(5-7(8)10(14)15)18-11(19-22)9-12(21-26-20-9)25-4-3-17-27(16,23)24/h1-2,5,10,17,22H,3-4H2,(H,18,19)(H2,16,23,24).
What are the key properties of N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 410.33 g/mol, XLogP of 0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 138738325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).