[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium

C21H24ClFN3O3S+ — CID 44629663

About [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium

[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium (PubChem CID 44629663) has the molecular formula C21H24ClFN3O3S+ and a molecular weight of 452.96 g/mol. Its IUPAC name is [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium
• PubChem CID: 44629663
• Molecular Formula: C21H24ClFN3O3S+
• Molecular Weight: 452.96 g/mol
• Exact Mass: 452.12
• IUPAC Name: [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium
• SMILES: CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3C=C3)[C@H]([NH3+])C(F)=C3CCCC3)n2)c(Cl)c1
• InChI: InChI=1S/C21H23ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h6-9,11-12,16,19H,2-5,10,24H2,1H3/p+1/t16-,19-/m0/s1
• InChIKey: KAFTWRNSMBZRAP-LPHOPBHVSA-O
• XLogP: 3.86
• TPSA: 100.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.96
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium?

The IUPAC name of [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium (CID 44629663) is [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium.

What is the SMILES notation for [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium?

The canonical SMILES for [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium is CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3C=C3)[C@H]([NH3+])C(F)=C3CCCC3)n2)c(Cl)c1.

What is the InChIKey of [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium?

The InChIKey is KAFTWRNSMBZRAP-LPHOPBHVSA-O. The full InChI is InChI=1S/C21H23ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h6-9,11-12,16,19H,2-5,10,24H2,1H3/p+1/t16-,19-/m0/s1.

What are the key properties of [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium?

[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium has a molecular weight of 452.96 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium is sourced from PubChem (CID 44629663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).