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

C14H17F3N6O3S — CID 158696521

IUPACN-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)NCCCc1nonc1/C(=N/c1cccc(C(F)(F)F)c1)NO
InChIInChI=1S/C14H17F3N6O3S/c1-27(18,25)19-7-3-6-11-12(23-26-22-11)13(21-24)20-10-5-2-4-9(8-10)14(15,16)17/h2,4-5,8,24H,3,6-7H2,1H3,(H,20,21)(H2,18,19,25)
InChIKeyIGZZHIFXBPBLTI-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.26
Rot. Bonds7

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

N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 158696521) has the molecular formula C14H17F3N6O3S and a molecular weight of 406.39 g/mol. Its IUPAC name is N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID158696521
Molecular FormulaC14H17F3N6O3S
Molecular Weight406.39 g/mol
Exact Mass406.10
IUPAC NameN-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)NCCCc1nonc1/C(=N/c1cccc(C(F)(F)F)c1)NO
InChIInChI=1S/C14H17F3N6O3S/c1-27(18,25)19-7-3-6-11-12(23-26-22-11)13(21-24)20-10-5-2-4-9(8-10)14(15,16)17/h2,4-5,8,24H,3,6-7H2,1H3,(H,20,21)(H2,18,19,25)
InChIKeyIGZZHIFXBPBLTI-UHFFFAOYSA-N
XLogP2.26
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.26
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'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157141746
N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137306200
N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137014402
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-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide
CID 90910716
4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 155366176
N'-(3-bromo-4-fluorophenyl)-4-[3-[(cyclopropylsulfonimidoyl)amino]propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 154975733
N'-(3-bromo-4-fluorophenyl)-4-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 142514598
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135895382
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(hydroxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 135520680
N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
CID 137223255

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (CID 158696521) is N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(C)(=O)NCCCc1nonc1/C(=N/c1cccc(C(F)(F)F)c1)NO.
What is the InChIKey of N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is IGZZHIFXBPBLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O3S/c1-27(18,25)19-7-3-6-11-12(23-26-22-11)13(21-24)20-10-5-2-4-9(8-10)14(15,16)17/h2,4-5,8,24H,3,6-7H2,1H3,(H,20,21)(H2,18,19,25).
What are the key properties of N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 406.39 g/mol, XLogP of 2.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 158696521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).