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

C20H23FN2O4S — CID 146380951

IUPAC4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine
SMILESO=S(=O)(/C=C/c1ncccc1F)c1cccc(OCCCN2CCOCC2)c1
InChIInChI=1S/C20H23FN2O4S/c21-19-6-2-8-22-20(19)7-15-28(24,25)18-5-1-4-17(16-18)27-12-3-9-23-10-13-26-14-11-23/h1-2,4-8,15-16H,3,9-14H2/b15-7+
InChIKeyHKXGTJAVLQOQMS-VIZOYTHASA-N
MW406.48 g/mol
LogP2.77
Rot. Bonds8

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

4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine (PubChem CID 146380951) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine
PubChem CID146380951
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine
SMILESO=S(=O)(/C=C/c1ncccc1F)c1cccc(OCCCN2CCOCC2)c1
InChIInChI=1S/C20H23FN2O4S/c21-19-6-2-8-22-20(19)7-15-28(24,25)18-5-1-4-17(16-18)27-12-3-9-23-10-13-26-14-11-23/h1-2,4-8,15-16H,3,9-14H2/b15-7+
InChIKeyHKXGTJAVLQOQMS-VIZOYTHASA-N
XLogP2.77
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.77
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-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine?
The IUPAC name of 4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine (CID 146380951) is 4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine?
The canonical SMILES for 4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine is O=S(=O)(/C=C/c1ncccc1F)c1cccc(OCCCN2CCOCC2)c1.
What is the InChIKey of 4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine?
The InChIKey is HKXGTJAVLQOQMS-VIZOYTHASA-N. The full InChI is InChI=1S/C20H23FN2O4S/c21-19-6-2-8-22-20(19)7-15-28(24,25)18-5-1-4-17(16-18)27-12-3-9-23-10-13-26-14-11-23/h1-2,4-8,15-16H,3,9-14H2/b15-7+.
What are the key properties of 4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine?
4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine has a molecular weight of 406.48 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine is sourced from PubChem (CID 146380951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).