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

C25H28FN3O2S — CID 121481845

IUPAC1-ethylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine
SMILESCCS(=O)(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C25H28FN3O2S/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/h5-12,17-19H,2-4,13-16H2,1H3
InChIKeyHSHGYMQXEMOWKC-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.14
Rot. Bonds7

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

1-ethylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine (PubChem CID 121481845) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine
PubChem CID121481845
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC Name1-ethylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine
SMILESCCS(=O)(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C25H28FN3O2S/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/h5-12,17-19H,2-4,13-16H2,1H3
InChIKeyHSHGYMQXEMOWKC-UHFFFAOYSA-N
XLogP4.14
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine?
The IUPAC name of 1-ethylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine (CID 121481845) is 1-ethylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine?
The canonical SMILES for 1-ethylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine is CCS(=O)(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine?
The InChIKey is HSHGYMQXEMOWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2S/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/h5-12,17-19H,2-4,13-16H2,1H3.
What are the key properties of 1-ethylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine?
1-ethylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine has a molecular weight of 453.58 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine is sourced from PubChem (CID 121481845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).