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

C15H19F3N6O3S — CID 137014402

IUPACN-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)CCCCNc1nonc1/C(=N/c1cccc(C(F)(F)F)c1)NO
InChIInChI=1S/C15H19F3N6O3S/c1-28(19,26)8-3-2-7-20-13-12(23-27-24-13)14(22-25)21-11-6-4-5-10(9-11)15(16,17)18/h4-6,9,19,25H,2-3,7-8H2,1H3,(H,20,24)(H,21,22)
InChIKeyBXCRZECGNHTDMQ-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.01
Rot. Bonds8

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

N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137014402) has the molecular formula C15H19F3N6O3S and a molecular weight of 420.42 g/mol. Its IUPAC name is N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137014402
Molecular FormulaC15H19F3N6O3S
Molecular Weight420.42 g/mol
Exact Mass420.12
IUPAC NameN-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)CCCCNc1nonc1/C(=N/c1cccc(C(F)(F)F)c1)NO
InChIInChI=1S/C15H19F3N6O3S/c1-28(19,26)8-3-2-7-20-13-12(23-27-24-13)14(22-25)21-11-6-4-5-10(9-11)15(16,17)18/h4-6,9,19,25H,2-3,7-8H2,1H3,(H,20,24)(H,21,22)
InChIKeyBXCRZECGNHTDMQ-UHFFFAOYSA-N
XLogP3.01
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.01
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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Related Compounds

N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137306200
N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 158696521
N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide
CID 90910716
N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 138654093
4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 155366176
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-[3-[(cyclopropylsulfonimidoyl)amino]propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 154975733
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
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)-N-hydroxy-4-[2-[[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137245055
N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137245032
[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145385759

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (CID 137014402) is N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(C)(=O)CCCCNc1nonc1/C(=N/c1cccc(C(F)(F)F)c1)NO.
What is the InChIKey of N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is BXCRZECGNHTDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O3S/c1-28(19,26)8-3-2-7-20-13-12(23-27-24-13)14(22-25)21-11-6-4-5-10(9-11)15(16,17)18/h4-6,9,19,25H,2-3,7-8H2,1H3,(H,20,24)(H,21,22).
What are the key properties of N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 420.42 g/mol, XLogP of 3.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137014402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).