1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine

C22H22ClN3O2S — CID 44586287

IUPAC1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cccc(-c3ccncc3)c2)CC1
InChIInChI=1S/C22H22ClN3O2S/c23-21-4-6-22(7-5-21)29(27,28)26-14-12-25(13-15-26)17-18-2-1-3-20(16-18)19-8-10-24-11-9-19/h1-11,16H,12-15,17H2
InChIKeyCHUJGKLCCMSDCY-UHFFFAOYSA-N
MW427.96 g/mol
LogP3.91
Rot. Bonds5

About 1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine

1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine (PubChem CID 44586287) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine
PubChem CID44586287
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cccc(-c3ccncc3)c2)CC1
InChIInChI=1S/C22H22ClN3O2S/c23-21-4-6-22(7-5-21)29(27,28)26-14-12-25(13-15-26)17-18-2-1-3-20(16-18)19-8-10-24-11-9-19/h1-11,16H,12-15,17H2
InChIKeyCHUJGKLCCMSDCY-UHFFFAOYSA-N
XLogP3.91
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine (CID 44586287) is 1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine is O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cccc(-c3ccncc3)c2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine?
The InChIKey is CHUJGKLCCMSDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c23-21-4-6-22(7-5-21)29(27,28)26-14-12-25(13-15-26)17-18-2-1-3-20(16-18)19-8-10-24-11-9-19/h1-11,16H,12-15,17H2.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine?
1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine has a molecular weight of 427.96 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]piperazine is sourced from PubChem (CID 44586287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).