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

C24H24ClN3O2S — CID 121481855

IUPAC1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C24H24ClN3O2S/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+
InChIKeyAVWREOYQZOIFMB-NSCUHMNNSA-N
MW454.00 g/mol
LogP4.65
Rot. Bonds5

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

1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine (PubChem CID 121481855) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine
PubChem CID121481855
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC Name1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C24H24ClN3O2S/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+
InChIKeyAVWREOYQZOIFMB-NSCUHMNNSA-N
XLogP4.65
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 54.65
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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Related Compounds

(11S)-8-Chloro-11-[1-(methylsulfonyl)piperidin-4-YL]-6-piperazin-1-YL-11H-benzo[5,6]cyclohepta[1,2-B]pyridine
CID 9547909
(E)-1-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)-4-(isopropylsulfonyl)piperazine
CID 121481824
(E)-1-(cyclopropylsulfonyl)-4-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)piperazine
CID 121481838
US9725436, Entry 9
CID 121481871
(E)-1-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)-4-(trifluoromethylsulfonyl)piperazine
CID 91664365
US9725436, Entry 3
CID 121481829
(E)-1-(4-(4-(3-chloro-5-(pyridin-4-yl)styryl)phenyl)piperazin-1-yl)ethanone
CID 121481843
US9725436, Entry 8
CID 121481849
US9725436, Entry 7
CID 121481856
(E)-1-(ethylsulfonyl)-4-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)piperazine
CID 122439274
1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine
CID 446346
(2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 11547367

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine (CID 121481855) is 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine?
The InChIKey is AVWREOYQZOIFMB-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/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-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine?
1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine has a molecular weight of 454.00 g/mol, XLogP of 4.65, 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-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 121481855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).