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

C14H15ClFN7O3S — CID 137014403

IUPACN'-(3-chloro-4-fluorophenyl)-4-[3-(N-cyano-S-methylsulfonimidoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(CCCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO)=NC#N
InChIInChI=1S/C14H15ClFN7O3S/c1-27(25,19-8-17)6-2-5-18-13-12(22-26-23-13)14(21-24)20-9-3-4-11(16)10(15)7-9/h3-4,7,24H,2,5-6H2,1H3,(H,18,23)(H,20,21)
InChIKeyDHQFHBLRITWPBX-UHFFFAOYSA-N
MW415.84 g/mol
LogP2.30
Rot. Bonds7

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

N'-(3-chloro-4-fluorophenyl)-4-[3-(N-cyano-S-methylsulfonimidoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137014403) has the molecular formula C14H15ClFN7O3S and a molecular weight of 415.84 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-4-[3-(N-cyano-S-methylsulfonimidoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-4-[3-(N-cyano-S-methylsulfonimidoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137014403
Molecular FormulaC14H15ClFN7O3S
Molecular Weight415.84 g/mol
Exact Mass415.06
IUPAC NameN'-(3-chloro-4-fluorophenyl)-4-[3-(N-cyano-S-methylsulfonimidoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(CCCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO)=NC#N
InChIInChI=1S/C14H15ClFN7O3S/c1-27(25,19-8-17)6-2-5-18-13-12(22-26-23-13)14(21-24)20-9-3-4-11(16)10(15)7-9/h3-4,7,24H,2,5-6H2,1H3,(H,18,23)(H,20,21)
InChIKeyDHQFHBLRITWPBX-UHFFFAOYSA-N
XLogP2.30
TPSA148.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[3-(N-cyano-S-methylsulfonimidoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[3-(N-cyano-S-methylsulfonimidoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137014403) is N'-(3-chloro-4-fluorophenyl)-4-[3-(N-cyano-S-methylsulfonimidoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-4-[3-(N-cyano-S-methylsulfonimidoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-4-[3-(N-cyano-S-methylsulfonimidoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(CCCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO)=NC#N.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-4-[3-(N-cyano-S-methylsulfonimidoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is DHQFHBLRITWPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN7O3S/c1-27(25,19-8-17)6-2-5-18-13-12(22-26-23-13)14(21-24)20-9-3-4-11(16)10(15)7-9/h3-4,7,24H,2,5-6H2,1H3,(H,18,23)(H,20,21).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-4-[3-(N-cyano-S-methylsulfonimidoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-4-[3-(N-cyano-S-methylsulfonimidoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 415.84 g/mol, XLogP of 2.30, 7 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-[3-(N-cyano-S-methylsulfonimidoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137014403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).