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

C14H16F4N6O3S — CID 157141746

IUPACN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)NCCCc1nonc1/C(=N/c1ccc(F)c(C(F)(F)F)c1)NO
InChIInChI=1S/C14H16F4N6O3S/c1-28(19,26)20-6-2-3-11-12(24-27-23-11)13(22-25)21-8-4-5-10(15)9(7-8)14(16,17)18/h4-5,7,25H,2-3,6H2,1H3,(H,21,22)(H2,19,20,26)
InChIKeyAKGNUDIDCRYDHH-UHFFFAOYSA-N
MW424.38 g/mol
LogP2.40
Rot. Bonds7

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

N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 157141746) has the molecular formula C14H16F4N6O3S and a molecular weight of 424.38 g/mol. Its IUPAC name is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID157141746
Molecular FormulaC14H16F4N6O3S
Molecular Weight424.38 g/mol
Exact Mass424.09
IUPAC NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)NCCCc1nonc1/C(=N/c1ccc(F)c(C(F)(F)F)c1)NO
InChIInChI=1S/C14H16F4N6O3S/c1-28(19,26)20-6-2-3-11-12(24-27-23-11)13(22-25)21-8-4-5-10(15)9(7-8)14(16,17)18/h4-5,7,25H,2-3,6H2,1H3,(H,21,22)(H2,19,20,26)
InChIKeyAKGNUDIDCRYDHH-UHFFFAOYSA-N
XLogP2.40
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 159803032
N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 165057506
N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 157175507
N'-(3-chloro-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158091560
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137199865
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135895382
N'-(3-bromo-4-fluorophenyl)-4-[5-(N,S-dimethylsulfonimidoyl)pentyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 159086182
N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137306213
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159454956
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
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

Frequently Asked Questions

What is the IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide (CID 157141746) is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(C)(=O)NCCCc1nonc1/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-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is AKGNUDIDCRYDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N6O3S/c1-28(19,26)20-6-2-3-11-12(24-27-23-11)13(22-25)21-8-4-5-10(15)9(7-8)14(16,17)18/h4-5,7,25H,2-3,6H2,1H3,(H,21,22)(H2,19,20,26).
What are the key properties of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 424.38 g/mol, XLogP of 2.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 157141746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).