4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine

C22H26ClF3N2O5S2 — CID 69121676

About 4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine

4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine (PubChem CID 69121676) has the molecular formula C22H26ClF3N2O5S2 and a molecular weight of 555.04 g/mol. Its IUPAC name is 4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine.

Molecular Properties

• Compound Name: 4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine
• PubChem CID: 69121676
• Molecular Formula: C22H26ClF3N2O5S2
• Molecular Weight: 555.04 g/mol
• Exact Mass: 554.09
• IUPAC Name: 4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine
• SMILES: COCCOc1ccc(CCCS(=O)(=O)N2CCSCC2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C22H26ClF3N2O5S2/c1-31-8-9-32-18-5-4-16(3-2-12-35(29,30)28-6-10-34-11-7-28)20(14-18)33-21-19(23)13-17(15-27-21)22(24,25)26/h4-5,13-15H,2-3,6-12H2,1H3
• InChIKey: PNWFSYDYQMQUFK-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.04
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine?

The IUPAC name of 4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine (CID 69121676) is 4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine.

What is the SMILES notation for 4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine?

The canonical SMILES for 4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine is COCCOc1ccc(CCCS(=O)(=O)N2CCSCC2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.

What is the InChIKey of 4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine?

The InChIKey is PNWFSYDYQMQUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N2O5S2/c1-31-8-9-32-18-5-4-16(3-2-12-35(29,30)28-6-10-34-11-7-28)20(14-18)33-21-19(23)13-17(15-27-21)22(24,25)26/h4-5,13-15H,2-3,6-12H2,1H3.

What are the key properties of 4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine?

4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine has a molecular weight of 555.04 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine is sourced from PubChem (CID 69121676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).