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

C20H24ClFN2O4S — CID 153404509

IUPAC4-[3-[4-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
SMILESCl.O=S(=O)(/C=C/c1ncccc1F)c1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C20H23FN2O4S.ClH/c21-19-3-1-9-22-20(19)8-16-28(24,25)18-6-4-17(5-7-18)27-13-2-10-23-11-14-26-15-12-23;/h1,3-9,16H,2,10-15H2;1H/b16-8+;
InChIKeyAGAQGTBXHZGAGE-OHGISNTKSA-N
MW442.94 g/mol
LogP3.19
Rot. Bonds8

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

4-[3-[4-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride (PubChem CID 153404509) has the molecular formula C20H24ClFN2O4S and a molecular weight of 442.94 g/mol. Its IUPAC name is 4-[3-[4-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[3-[4-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
PubChem CID153404509
Molecular FormulaC20H24ClFN2O4S
Molecular Weight442.94 g/mol
Exact Mass442.11
IUPAC Name4-[3-[4-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
SMILESCl.O=S(=O)(/C=C/c1ncccc1F)c1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C20H23FN2O4S.ClH/c21-19-3-1-9-22-20(19)8-16-28(24,25)18-6-4-17(5-7-18)27-13-2-10-23-11-14-26-15-12-23;/h1,3-9,16H,2,10-15H2;1H/b16-8+;
InChIKeyAGAQGTBXHZGAGE-OHGISNTKSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide
CID 118526919
4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine
CID 146380951
2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 153404513
3-fluoro-2-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyridine
CID 155526171
4-[3-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
CID 155536526
3-fluoro-2-[(E)-2-(3-methoxyphenyl)sulfonylethenyl]pyridine
CID 155556547
2-[4-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 153635800
1-Methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine
CID 2998316
2-[2-(4-Fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7779734
1-[[6-[2-(4-Ethoxyphenoxy)ethylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 16272888
2-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyridine
CID 72190289
4-[3-[4-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
CID 155513623

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
The IUPAC name of 4-[3-[4-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride (CID 153404509) is 4-[3-[4-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[3-[4-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
The canonical SMILES for 4-[3-[4-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride is Cl.O=S(=O)(/C=C/c1ncccc1F)c1ccc(OCCCN2CCOCC2)cc1.
What is the InChIKey of 4-[3-[4-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
The InChIKey is AGAQGTBXHZGAGE-OHGISNTKSA-N. The full InChI is InChI=1S/C20H23FN2O4S.ClH/c21-19-3-1-9-22-20(19)8-16-28(24,25)18-6-4-17(5-7-18)27-13-2-10-23-11-14-26-15-12-23;/h1,3-9,16H,2,10-15H2;1H/b16-8+;.
What are the key properties of 4-[3-[4-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
4-[3-[4-[(E)-2-(3-fluoro-2-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-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride is sourced from PubChem (CID 153404509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).