4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride

C20H24ClFN2O4S — CID 155562556

IUPAC4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
SMILESCl.O=S(=O)(/C=C/c1ccc(F)nc1)c1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C20H23FN2O4S.ClH/c21-20-7-2-17(16-22-20)8-15-28(24,25)19-5-3-18(4-6-19)27-12-1-9-23-10-13-26-14-11-23;/h2-8,15-16H,1,9-14H2;1H/b15-8+;
InChIKeyJJZSNUCSODFFNT-TWNLEINFSA-N
MW442.94 g/mol
LogP3.19
Rot. Bonds8

About 4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride

4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride (PubChem CID 155562556) has the molecular formula C20H24ClFN2O4S and a molecular weight of 442.94 g/mol. Its IUPAC name is 4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
PubChem CID155562556
Molecular FormulaC20H24ClFN2O4S
Molecular Weight442.94 g/mol
Exact Mass442.11
IUPAC Name4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
SMILESCl.O=S(=O)(/C=C/c1ccc(F)nc1)c1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C20H23FN2O4S.ClH/c21-20-7-2-17(16-22-20)8-15-28(24,25)19-5-3-18(4-6-19)27-12-1-9-23-10-13-26-14-11-23;/h2-8,15-16H,1,9-14H2;1H/b15-8+;
InChIKeyJJZSNUCSODFFNT-TWNLEINFSA-N
XLogP3.19
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
The IUPAC name of 4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride (CID 155562556) is 4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
The canonical SMILES for 4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride is Cl.O=S(=O)(/C=C/c1ccc(F)nc1)c1ccc(OCCCN2CCOCC2)cc1.
What is the InChIKey of 4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
The InChIKey is JJZSNUCSODFFNT-TWNLEINFSA-N. The full InChI is InChI=1S/C20H23FN2O4S.ClH/c21-20-7-2-17(16-22-20)8-15-28(24,25)19-5-3-18(4-6-19)27-12-1-9-23-10-13-26-14-11-23;/h2-8,15-16H,1,9-14H2;1H/b15-8+;.
What are the key properties of 4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride has a molecular weight of 442.94 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride is sourced from PubChem (CID 155562556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).