1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine

C24H24FN3O2S — CID 121481829

IUPAC1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C24H24FN3O2S/c1-31(29,30)28-14-12-27(13-15-28)24-6-4-19(5-7-24)2-3-20-16-22(18-23(25)17-20)21-8-10-26-11-9-21/h2-11,16-18H,12-15H2,1H3/b3-2+
InChIKeyRDSWUBGYIAEXAX-NSCUHMNNSA-N
MW437.54 g/mol
LogP4.14
Rot. Bonds5

About 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine

1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine (PubChem CID 121481829) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine
PubChem CID121481829
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC Name1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C24H24FN3O2S/c1-31(29,30)28-14-12-27(13-15-28)24-6-4-19(5-7-24)2-3-20-16-22(18-23(25)17-20)21-8-10-26-11-9-21/h2-11,16-18H,12-15H2,1H3/b3-2+
InChIKeyRDSWUBGYIAEXAX-NSCUHMNNSA-N
XLogP4.14
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine (CID 121481829) is 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine?
The InChIKey is RDSWUBGYIAEXAX-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-31(29,30)28-14-12-27(13-15-28)24-6-4-19(5-7-24)2-3-20-16-22(18-23(25)17-20)21-8-10-26-11-9-21/h2-11,16-18H,12-15H2,1H3/b3-2+.
What are the key properties of 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine?
1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine has a molecular weight of 437.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 121481829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).