N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C14H18F2N6O3S — CID 165057506

IUPACN'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(=O)(CF)NCCCc1nonc1/C(=N/c1ccc(F)c(C)c1)NO
InChIInChI=1S/C14H18F2N6O3S/c1-9-7-10(4-5-11(9)16)19-14(20-23)13-12(21-25-22-13)3-2-6-18-26(17,24)8-15/h4-5,7,23H,2-3,6,8H2,1H3,(H,19,20)(H2,17,18,24)
InChIKeyPIVXERJMIMUUSK-UHFFFAOYSA-N
MW388.40 g/mol
LogP1.99
Rot. Bonds8

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

N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 165057506) has the molecular formula C14H18F2N6O3S and a molecular weight of 388.40 g/mol. Its IUPAC name is N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID165057506
Molecular FormulaC14H18F2N6O3S
Molecular Weight388.40 g/mol
Exact Mass388.11
IUPAC NameN'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(=O)(CF)NCCCc1nonc1/C(=N/c1ccc(F)c(C)c1)NO
InChIInChI=1S/C14H18F2N6O3S/c1-9-7-10(4-5-11(9)16)19-14(20-23)13-12(21-25-22-13)3-2-6-18-26(17,24)8-15/h4-5,7,23H,2-3,6,8H2,1H3,(H,19,20)(H2,17,18,24)
InChIKeyPIVXERJMIMUUSK-UHFFFAOYSA-N
XLogP1.99
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.99
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'}

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158091560
N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 159803032
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-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 160779501
N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 158696521
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157380207
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157479978
N'-(3-bromo-4-fluorophenyl)-4-[5-(N,S-dimethylsulfonimidoyl)pentyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 159086182
4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158752739
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159454956
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 161276322
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(hydroxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 135520680

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 165057506) is N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(=O)(CF)NCCCc1nonc1/C(=N/c1ccc(F)c(C)c1)NO.
What is the InChIKey of N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is PIVXERJMIMUUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N6O3S/c1-9-7-10(4-5-11(9)16)19-14(20-23)13-12(21-25-22-13)3-2-6-18-26(17,24)8-15/h4-5,7,23H,2-3,6,8H2,1H3,(H,19,20)(H2,17,18,24).
What are the key properties of N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 388.40 g/mol, XLogP of 1.99, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 165057506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).