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

C20H24Cl2N2O4S — CID 155513623

IUPAC4-[3-[4-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
SMILESCl.O=S(=O)(/C=C/c1cccnc1Cl)c1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C20H23ClN2O4S.ClH/c21-20-17(3-1-9-22-20)8-16-28(24,25)19-6-4-18(5-7-19)27-13-2-10-23-11-14-26-15-12-23;/h1,3-9,16H,2,10-15H2;1H/b16-8+;
InChIKeyQJGLMOFZKQGKKZ-OHGISNTKSA-N
MW459.40 g/mol
LogP3.70
Rot. Bonds8

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

4-[3-[4-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride (PubChem CID 155513623) has the molecular formula C20H24Cl2N2O4S and a molecular weight of 459.40 g/mol. Its IUPAC name is 4-[3-[4-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[3-[4-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
PubChem CID155513623
Molecular FormulaC20H24Cl2N2O4S
Molecular Weight459.40 g/mol
Exact Mass458.08
IUPAC Name4-[3-[4-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
SMILESCl.O=S(=O)(/C=C/c1cccnc1Cl)c1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C20H23ClN2O4S.ClH/c21-20-17(3-1-9-22-20)8-16-28(24,25)19-6-4-18(5-7-19)27-13-2-10-23-11-14-26-15-12-23;/h1,3-9,16H,2,10-15H2;1H/b16-8+;
InChIKeyQJGLMOFZKQGKKZ-OHGISNTKSA-N
XLogP3.70
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.70
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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Related Compounds

1-(4-(3-chloro-4-(methylthio)phenoxy)pyridin-3-yl)-N,N-dimethylmethanamine
CID 9836263
2-chloro-3-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyridine
CID 72190292
4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine
CID 146380951
4-[3-[4-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
CID 153404509
2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 153404513
1-[[6-[2-(4-Chlorophenoxy)ethylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 16304684
4-[[6-(4-Chlorophenoxy)-3-pyridinyl]sulfonyl]morpholine
CID 24981897
2-chloro-3-[(E)-2-(4-methoxyphenyl)sulfonylethenyl]pyridine
CID 155527259
4-[3-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
CID 155536526
2-chloro-3-[(E)-2-(3-methoxyphenyl)sulfonylethenyl]pyridine
CID 155554308
4-[3-[4-[(E)-2-pyridin-2-ylethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
CID 155539584
4-[3-[2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
CID 155545140

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
The IUPAC name of 4-[3-[4-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride (CID 155513623) is 4-[3-[4-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[3-[4-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
The canonical SMILES for 4-[3-[4-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride is Cl.O=S(=O)(/C=C/c1cccnc1Cl)c1ccc(OCCCN2CCOCC2)cc1.
What is the InChIKey of 4-[3-[4-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
The InChIKey is QJGLMOFZKQGKKZ-OHGISNTKSA-N. The full InChI is InChI=1S/C20H23ClN2O4S.ClH/c21-20-17(3-1-9-22-20)8-16-28(24,25)19-6-4-18(5-7-19)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-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride?
4-[3-[4-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride has a molecular weight of 459.40 g/mol, XLogP of 3.70, 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-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride is sourced from PubChem (CID 155513623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).