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

C22H26ClF3N2O5S2 — CID 69121676

IUPAC4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine
SMILESCOCCOc1ccc(CCCS(=O)(=O)N2CCSCC2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=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
InChIKeyPNWFSYDYQMQUFK-UHFFFAOYSA-N
MW555.04 g/mol
LogP4.88
Rot. Bonds11

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 Name4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine
PubChem CID69121676
Molecular FormulaC22H26ClF3N2O5S2
Molecular Weight555.04 g/mol
Exact Mass554.09
IUPAC Name4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine
SMILESCOCCOc1ccc(CCCS(=O)(=O)N2CCSCC2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=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
InChIKeyPNWFSYDYQMQUFK-UHFFFAOYSA-N
XLogP4.88
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.04
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).