N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C13H14F4N6O3S — CID 137199865

IUPACN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)CCNc1nonc1/C(=N/c1ccc(F)c(C(F)(F)F)c1)NO
InChIInChI=1S/C13H14F4N6O3S/c1-27(18,25)5-4-19-11-10(22-26-23-11)12(21-24)20-7-2-3-9(14)8(6-7)13(15,16)17/h2-3,6,18,24H,4-5H2,1H3,(H,19,23)(H,20,21)
InChIKeyZAIBZLGXLCEVHC-UHFFFAOYSA-N
MW410.35 g/mol
LogP2.37
Rot. Bonds6

About N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137199865) has the molecular formula C13H14F4N6O3S and a molecular weight of 410.35 g/mol. Its IUPAC name is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137199865
Molecular FormulaC13H14F4N6O3S
Molecular Weight410.35 g/mol
Exact Mass410.08
IUPAC NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)CCNc1nonc1/C(=N/c1ccc(F)c(C(F)(F)F)c1)NO
InChIInChI=1S/C13H14F4N6O3S/c1-27(18,25)5-4-19-11-10(22-26-23-11)12(21-24)20-7-2-3-9(14)8(6-7)13(15,16)17/h2-3,6,18,24H,4-5H2,1H3,(H,19,23)(H,20,21)
InChIKeyZAIBZLGXLCEVHC-UHFFFAOYSA-N
XLogP2.37
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135895382
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157141746
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 159775426
N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137306213
N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137306200
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 66615459
4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306215
N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137245032
N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 138654093
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
CID 145385734
CID 145385734
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 66615456

Frequently Asked Questions

What is the IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 137199865) is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(C)(=O)CCNc1nonc1/C(=N/c1ccc(F)c(C(F)(F)F)c1)NO.
What is the InChIKey of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is ZAIBZLGXLCEVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N6O3S/c1-27(18,25)5-4-19-11-10(22-26-23-11)12(21-24)20-7-2-3-9(14)8(6-7)13(15,16)17/h2-3,6,18,24H,4-5H2,1H3,(H,19,23)(H,20,21).
What are the key properties of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 410.35 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137199865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).