N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide

C12H12ClF3N6O5S — CID 138737768

IUPACN'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCCOc1nonc1/C(=N/c1ccc(Cl)c(C(F)(F)F)c1)NO
InChIInChI=1S/C12H12ClF3N6O5S/c13-8-2-1-6(5-7(8)12(14,15)16)19-10(20-23)9-11(22-27-21-9)26-4-3-18-28(17,24)25/h1-2,5,18,23H,3-4H2,(H,19,20)(H2,17,24,25)
InChIKeyRZFJATULXXNJPE-UHFFFAOYSA-N
MW444.78 g/mol
LogP0.97
Rot. Bonds7

About N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide

N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 138737768) has the molecular formula C12H12ClF3N6O5S and a molecular weight of 444.78 g/mol. Its IUPAC name is N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID138737768
Molecular FormulaC12H12ClF3N6O5S
Molecular Weight444.78 g/mol
Exact Mass444.02
IUPAC NameN'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCCOc1nonc1/C(=N/c1ccc(Cl)c(C(F)(F)F)c1)NO
InChIInChI=1S/C12H12ClF3N6O5S/c13-8-2-1-6(5-7(8)12(14,15)16)19-10(20-23)9-11(22-27-21-9)26-4-3-18-28(17,24)25/h1-2,5,18,23H,3-4H2,(H,19,20)(H2,17,24,25)
InChIKeyRZFJATULXXNJPE-UHFFFAOYSA-N
XLogP0.97
TPSA164.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.78
LogP ≤ 50.97
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'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 138737768) is N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)NCCOc1nonc1/C(=N/c1ccc(Cl)c(C(F)(F)F)c1)NO.
What is the InChIKey of N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is RZFJATULXXNJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N6O5S/c13-8-2-1-6(5-7(8)12(14,15)16)19-10(20-23)9-11(22-27-21-9)26-4-3-18-28(17,24)25/h1-2,5,18,23H,3-4H2,(H,19,20)(H2,17,24,25).
What are the key properties of N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 444.78 g/mol, XLogP of 0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 138737768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).