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

C25H26FN3O2S — CID 122439274

IUPAC1-ethylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine
SMILESCCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C25H26FN3O2S/c1-2-32(30,31)29-15-13-28(14-16-29)25-7-5-20(6-8-25)3-4-21-17-23(19-24(26)18-21)22-9-11-27-12-10-22/h3-12,17-19H,2,13-16H2,1H3/b4-3+
InChIKeySNYRQBMBPRGCRT-ONEGZZNKSA-N
MW451.57 g/mol
LogP4.53
Rot. Bonds6

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

1-ethylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine (PubChem CID 122439274) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine
PubChem CID122439274
Molecular FormulaC25H26FN3O2S
Molecular Weight451.57 g/mol
Exact Mass451.17
IUPAC Name1-ethylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine
SMILESCCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C25H26FN3O2S/c1-2-32(30,31)29-15-13-28(14-16-29)25-7-5-20(6-8-25)3-4-21-17-23(19-24(26)18-21)22-9-11-27-12-10-22/h3-12,17-19H,2,13-16H2,1H3/b4-3+
InChIKeySNYRQBMBPRGCRT-ONEGZZNKSA-N
XLogP4.53
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.53
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

(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
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]methanesulfonamide
CID 5156859
Ethanesulfonic acid [3-(1-phenyl-ethyl)-phenyl]-pyridin-3-ylmethyl-amide
CID 10249222
6-(2-(Methylsulfonyl)propan-2-yl)-8-(3-(pyridin-4-yl)phenyl)quinoline
CID 10386398
N-((3R,4R)-4-(4-(6-fluoropyridin-3-yl)phenyl)-1-phenylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11568363
6-(2-(Methylsulfonyl)propan-2-yl)-8-(3-(pyridin-3-yl)phenyl)quinoline
CID 11741843
1-(2-Fluoro-phenyl)-4-[5-(4-fluoro-phenyl)-pyridin-3-ylmethyl]-piperazine
CID 21186115
1-[5-(4-Fluoro-phenyl)-pyridin-3-ylmethyl]-4-phenyl-piperazine
CID 21186124
1-(4-Fluoro-phenyl)-4-[5-(4-fluoro-phenyl)-pyridin-3-ylmethyl]-piperazine
CID 21186192
N-{4-[2-(4-[4-pyridinyl]-1-piperazinyl)ethyl]phenyl}methanesulphonamide
CID 21274454
N-(3-(1-Phenylvinyl)phenyl)-N-(ethanesulfonyl)pyrid-3-ylmethylamine
CID 23521677

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine?
The IUPAC name of 1-ethylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine (CID 122439274) is 1-ethylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine?
The canonical SMILES for 1-ethylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine is CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine?
The InChIKey is SNYRQBMBPRGCRT-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c1-2-32(30,31)29-15-13-28(14-16-29)25-7-5-20(6-8-25)3-4-21-17-23(19-24(26)18-21)22-9-11-27-12-10-22/h3-12,17-19H,2,13-16H2,1H3/b4-3+.
What are the key properties of 1-ethylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine?
1-ethylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine has a molecular weight of 451.57 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine is sourced from PubChem (CID 122439274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).