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

C20H24ClFN2O4S — CID 155545140

IUPAC4-[3-[2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
SMILESCl.O=S(=O)(/C=C/c1ncccc1F)c1ccccc1OCCCN1CCOCC1
InChIInChI=1S/C20H23FN2O4S.ClH/c21-17-5-3-9-22-18(17)8-16-28(24,25)20-7-2-1-6-19(20)27-13-4-10-23-11-14-26-15-12-23;/h1-3,5-9,16H,4,10-15H2;1H/b16-8+;
InChIKeyAAEODNSQYWHSBD-OHGISNTKSA-N
MW442.94 g/mol
LogP3.19
Rot. Bonds8

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

4-[3-[2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride (PubChem CID 155545140) has the molecular formula C20H24ClFN2O4S and a molecular weight of 442.94 g/mol. Its IUPAC name is 4-[3-[2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[3-[2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
PubChem CID155545140
Molecular FormulaC20H24ClFN2O4S
Molecular Weight442.94 g/mol
Exact Mass442.11
IUPAC Name4-[3-[2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
SMILESCl.O=S(=O)(/C=C/c1ncccc1F)c1ccccc1OCCCN1CCOCC1
InChIInChI=1S/C20H23FN2O4S.ClH/c21-17-5-3-9-22-18(17)8-16-28(24,25)20-7-2-1-6-19(20)27-13-4-10-23-11-14-26-15-12-23;/h1-3,5-9,16H,4,10-15H2;1H/b16-8+;
InChIKeyAAEODNSQYWHSBD-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
The IUPAC name of 4-[3-[2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride (CID 155545140) is 4-[3-[2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[3-[2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
The canonical SMILES for 4-[3-[2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride is Cl.O=S(=O)(/C=C/c1ncccc1F)c1ccccc1OCCCN1CCOCC1.
What is the InChIKey of 4-[3-[2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
The InChIKey is AAEODNSQYWHSBD-OHGISNTKSA-N. The full InChI is InChI=1S/C20H23FN2O4S.ClH/c21-17-5-3-9-22-18(17)8-16-28(24,25)20-7-2-1-6-19(20)27-13-4-10-23-11-14-26-15-12-23;/h1-3,5-9,16H,4,10-15H2;1H/b16-8+;.
What are the key properties of 4-[3-[2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
4-[3-[2-[(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-[2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride is sourced from PubChem (CID 155545140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).