methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate

C22H19ClF3NO3S — CID 46102415

About methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate

methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate (PubChem CID 46102415) has the molecular formula C22H19ClF3NO3S and a molecular weight of 469.91 g/mol. Its IUPAC name is methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
• PubChem CID: 46102415
• Molecular Formula: C22H19ClF3NO3S
• Molecular Weight: 469.91 g/mol
• Exact Mass: 469.07
• IUPAC Name: methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
• SMILES: COC(=O)C(c1ccc(F)cc1Cl)C1C=CC(NC(=O)c2ccccc2SC(F)F)C1
• InChI: InChI=1S/C22H19ClF3NO3S/c1-30-21(29)19(15-9-7-13(24)11-17(15)23)12-6-8-14(10-12)27-20(28)16-4-2-3-5-18(16)31-22(25)26/h2-9,11-12,14,19,22H,10H2,1H3,(H,27,28)
• InChIKey: GBRPFVYLONOIQW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.91
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?

The IUPAC name of methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate (CID 46102415) is methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate.

What is the SMILES notation for methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?

The canonical SMILES for methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate is COC(=O)C(c1ccc(F)cc1Cl)C1C=CC(NC(=O)c2ccccc2SC(F)F)C1.

What is the InChIKey of methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?

The InChIKey is GBRPFVYLONOIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO3S/c1-30-21(29)19(15-9-7-13(24)11-17(15)23)12-6-8-14(10-12)27-20(28)16-4-2-3-5-18(16)31-22(25)26/h2-9,11-12,14,19,22H,10H2,1H3,(H,27,28).

What are the key properties of methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?

methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 469.91 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 46102415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).