N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C14H16FN7O3S — CID 137306213

IUPACN'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)NCCNc1nonc1/C(=N/c1ccc(F)c(C#C)c1)NO
InChIInChI=1S/C14H16FN7O3S/c1-3-9-8-10(4-5-11(9)15)19-14(20-23)12-13(22-25-21-12)17-6-7-18-26(2,16)24/h1,4-5,8,23H,6-7H2,2H3,(H,17,22)(H,19,20)(H2,16,18,24)
InChIKeyVPHFKHJVHDKNCA-UHFFFAOYSA-N
MW381.39 g/mol
LogP0.84
Rot. Bonds7

About N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137306213) has the molecular formula C14H16FN7O3S and a molecular weight of 381.39 g/mol. Its IUPAC name is N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137306213
Molecular FormulaC14H16FN7O3S
Molecular Weight381.39 g/mol
Exact Mass381.10
IUPAC NameN'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)NCCNc1nonc1/C(=N/c1ccc(F)c(C#C)c1)NO
InChIInChI=1S/C14H16FN7O3S/c1-3-9-8-10(4-5-11(9)15)19-14(20-23)12-13(22-25-21-12)17-6-7-18-26(2,16)24/h1,4-5,8,23H,6-7H2,2H3,(H,17,22)(H,19,20)(H2,16,18,24)
InChIKeyVPHFKHJVHDKNCA-UHFFFAOYSA-N
XLogP0.84
TPSA148.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.84
H-Bond Donors ≤ 55
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306215
N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137306200
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137199865
CID 145385734
CID 145385734
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)-N-hydroxy-4-[2-[[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137245055
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)-4-[3-[(cyclopropylsulfonimidoyl)amino]propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 154975733
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157141746
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 137306213) is N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(C)(=O)NCCNc1nonc1/C(=N/c1ccc(F)c(C#C)c1)NO.
What is the InChIKey of N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is VPHFKHJVHDKNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN7O3S/c1-3-9-8-10(4-5-11(9)15)19-14(20-23)12-13(22-25-21-12)17-6-7-18-26(2,16)24/h1,4-5,8,23H,6-7H2,2H3,(H,17,22)(H,19,20)(H2,16,18,24).
What are the key properties of N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 381.39 g/mol, XLogP of 0.84, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137306213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).