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

C26H26FN3O2S — CID 121481838

IUPAC1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine
SMILESO=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C26H26FN3O2S/c27-24-18-21(17-23(19-24)22-9-11-28-12-10-22)2-1-20-3-5-25(6-4-20)29-13-15-30(16-14-29)33(31,32)26-7-8-26/h1-6,9-12,17-19,26H,7-8,13-16H2/b2-1+
InChIKeyREFGOGNPJXXHNU-OWOJBTEDSA-N
MW463.58 g/mol
LogP4.67
Rot. Bonds6

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

1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine (PubChem CID 121481838) has the molecular formula C26H26FN3O2S and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine
PubChem CID121481838
Molecular FormulaC26H26FN3O2S
Molecular Weight463.58 g/mol
Exact Mass463.17
IUPAC Name1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine
SMILESO=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C26H26FN3O2S/c27-24-18-21(17-23(19-24)22-9-11-28-12-10-22)2-1-20-3-5-25(6-4-20)29-13-15-30(16-14-29)33(31,32)26-7-8-26/h1-6,9-12,17-19,26H,7-8,13-16H2/b2-1+
InChIKeyREFGOGNPJXXHNU-OWOJBTEDSA-N
XLogP4.67
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.67
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
Ethanesulfonic acid [3-(1-phenyl-ethyl)-phenyl]-pyridin-3-ylmethyl-amide
CID 10249222
N-((3R,4R)-4-(4-(6-fluoropyridin-3-yl)phenyl)-1-phenylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11568363
1-[5-(4-Fluoro-phenyl)-pyridin-3-ylmethyl]-4-phenyl-piperazine
CID 21186124
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
N-(3-(alpha-Fluorobenzyl)phenyl)-N-(ethanesulfonyl)pyrid-3-ylmethylamine
CID 23521698
Ethanesulfonic acid [4-(1-phenyl-vinyl)-phenyl]-pyridin-3-ylmethyl-amide
CID 23521714
(E)-1-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)-4-(trifluoromethylsulfonyl)piperazine
CID 91664365
US9725436, Entry 3
CID 121481829
US9725436, Entry 8
CID 121481849
US9725436, Entry 4
CID 121481855

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine?
The IUPAC name of 1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine (CID 121481838) is 1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine.
What is the SMILES notation for 1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine?
The canonical SMILES for 1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine is O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1.
What is the InChIKey of 1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine?
The InChIKey is REFGOGNPJXXHNU-OWOJBTEDSA-N. The full InChI is InChI=1S/C26H26FN3O2S/c27-24-18-21(17-23(19-24)22-9-11-28-12-10-22)2-1-20-3-5-25(6-4-20)29-13-15-30(16-14-29)33(31,32)26-7-8-26/h1-6,9-12,17-19,26H,7-8,13-16H2/b2-1+.
What are the key properties of 1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine?
1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine has a molecular weight of 463.58 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine is sourced from PubChem (CID 121481838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).