potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide

C22H13Cl2KN4O3S2 — CID 71486149

About potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide

potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide (PubChem CID 71486149) has the molecular formula C22H13Cl2KN4O3S2 and a molecular weight of 555.51 g/mol. Its IUPAC name is potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide.

Molecular Properties

• Compound Name: potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide
• PubChem CID: 71486149
• Molecular Formula: C22H13Cl2KN4O3S2
• Molecular Weight: 555.51 g/mol
• Exact Mass: 553.94
• IUPAC Name: potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide
• SMILES: N#C[N-]S(=O)(=O)c1cc(-c2nc(-c3ccc(Cl)cc3)no2)c(Cl)cc1SCc1ccccc1.[K+]
• InChI: InChI=1S/C22H13Cl2N4O3S2.K/c23-16-8-6-15(7-9-16)21-27-22(31-28-21)17-10-20(33(29,30)26-13-25)19(11-18(17)24)32-12-14-4-2-1-3-5-14;/h1-11H,12H2;/q-1;+1
• InChIKey: JEYOEWYRMMBMMC-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 110.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide?

The IUPAC name of potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide (CID 71486149) is potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide.

What is the SMILES notation for potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide?

The canonical SMILES for potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide is N#C[N-]S(=O)(=O)c1cc(-c2nc(-c3ccc(Cl)cc3)no2)c(Cl)cc1SCc1ccccc1.[K+].

What is the InChIKey of potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide?

The InChIKey is JEYOEWYRMMBMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N4O3S2.K/c23-16-8-6-15(7-9-16)21-27-22(31-28-21)17-10-20(33(29,30)26-13-25)19(11-18(17)24)32-12-14-4-2-1-3-5-14;/h1-11H,12H2;/q-1;+1.

What are the key properties of potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide?

potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide has a molecular weight of 555.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [2-benzylsulfanyl-4-chloro-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonyl-cyanoazanide is sourced from PubChem (CID 71486149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).