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

C26H28FN3O2S — CID 121481826

IUPAC1-cyclopropylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine
SMILESO=S(=O)(C1CC1)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C26H28FN3O2S/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/h3-6,9-12,17-19,26H,1-2,7-8,13-16H2
InChIKeyJNLMWEOVXDVDJI-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.29
Rot. Bonds7

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

1-cyclopropylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine (PubChem CID 121481826) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine
PubChem CID121481826
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC Name1-cyclopropylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine
SMILESO=S(=O)(C1CC1)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C26H28FN3O2S/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/h3-6,9-12,17-19,26H,1-2,7-8,13-16H2
InChIKeyJNLMWEOVXDVDJI-UHFFFAOYSA-N
XLogP4.29
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.29
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-cyclopropylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine?
The IUPAC name of 1-cyclopropylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine (CID 121481826) is 1-cyclopropylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine.
What is the SMILES notation for 1-cyclopropylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine?
The canonical SMILES for 1-cyclopropylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine is O=S(=O)(C1CC1)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1.
What is the InChIKey of 1-cyclopropylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine?
The InChIKey is JNLMWEOVXDVDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2S/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/h3-6,9-12,17-19,26H,1-2,7-8,13-16H2.
What are the key properties of 1-cyclopropylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine?
1-cyclopropylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine has a molecular weight of 465.59 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazine is sourced from PubChem (CID 121481826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).