N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C15H17ClFN7O3S — CID 138654093

IUPACN'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(CCCCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO)=NC#N
InChIInChI=1S/C15H17ClFN7O3S/c1-28(26,20-9-18)7-3-2-6-19-14-13(23-27-24-14)15(22-25)21-10-4-5-12(17)11(16)8-10/h4-5,8,25H,2-3,6-7H2,1H3,(H,19,24)(H,21,22)
InChIKeyDUKSQHPSMAHWKR-UHFFFAOYSA-N
MW429.87 g/mol
LogP2.69
Rot. Bonds8

About N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 138654093) has the molecular formula C15H17ClFN7O3S and a molecular weight of 429.87 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID138654093
Molecular FormulaC15H17ClFN7O3S
Molecular Weight429.87 g/mol
Exact Mass429.08
IUPAC NameN'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(CCCCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO)=NC#N
InChIInChI=1S/C15H17ClFN7O3S/c1-28(26,20-9-18)7-3-2-6-19-14-13(23-27-24-14)15(22-25)21-10-4-5-12(17)11(16)8-10/h4-5,8,25H,2-3,6-7H2,1H3,(H,19,24)(H,21,22)
InChIKeyDUKSQHPSMAHWKR-UHFFFAOYSA-N
XLogP2.69
TPSA148.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137306227
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-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[[methoxy(methyl)phosphoryl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 155519004
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)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137245032
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137199865
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209
[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145385759
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137014402
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 175435336

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 138654093) is N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(CCCCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO)=NC#N.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is DUKSQHPSMAHWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN7O3S/c1-28(26,20-9-18)7-3-2-6-19-14-13(23-27-24-14)15(22-25)21-10-4-5-12(17)11(16)8-10/h4-5,8,25H,2-3,6-7H2,1H3,(H,19,24)(H,21,22).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 429.87 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 138654093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).