N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide

C18H16ClFN4O3S — CID 89342303

About N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 89342303) has the molecular formula C18H16ClFN4O3S and a molecular weight of 422.87 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 89342303
• Molecular Formula: C18H16ClFN4O3S
• Molecular Weight: 422.87 g/mol
• Exact Mass: 422.06
• IUPAC Name: N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CS(=O)(=O)c1ccc(CCc2nonc2/C(N)=N/c2ccc(F)c(Cl)c2)cc1
• InChI: InChI=1S/C18H16ClFN4O3S/c1-28(25,26)13-6-2-11(3-7-13)4-9-16-17(24-27-23-16)18(21)22-12-5-8-15(20)14(19)10-12/h2-3,5-8,10H,4,9H2,1H3,(H2,21,22)
• InChIKey: RJIOLCGOTQNNMX-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 111.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.87
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide (CID 89342303) is N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(=O)c1ccc(CCc2nonc2/C(N)=N/c2ccc(F)c(Cl)c2)cc1.

What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is RJIOLCGOTQNNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3S/c1-28(25,26)13-6-2-11(3-7-13)4-9-16-17(24-27-23-16)18(21)22-12-5-8-15(20)14(19)10-12/h2-3,5-8,10H,4,9H2,1H3,(H2,21,22).

What are the key properties of N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 422.87 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 89342303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).