1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine

C26H28ClN3O2S — CID 121481849

IUPAC1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine
SMILESCC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C26H28ClN3O2S/c1-20(2)33(31,32)30-15-13-29(14-16-30)26-7-5-21(6-8-26)3-4-22-17-24(19-25(27)18-22)23-9-11-28-12-10-23/h3-12,17-20H,13-16H2,1-2H3/b4-3+
InChIKeyJMAIZXLLNFXDDS-ONEGZZNKSA-N
MW482.05 g/mol
LogP5.43
Rot. Bonds6

About 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine

1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine (PubChem CID 121481849) has the molecular formula C26H28ClN3O2S and a molecular weight of 482.05 g/mol. Its IUPAC name is 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine
PubChem CID121481849
Molecular FormulaC26H28ClN3O2S
Molecular Weight482.05 g/mol
Exact Mass481.16
IUPAC Name1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine
SMILESCC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C26H28ClN3O2S/c1-20(2)33(31,32)30-15-13-29(14-16-30)26-7-5-21(6-8-26)3-4-22-17-24(19-25(27)18-22)23-9-11-28-12-10-23/h3-12,17-20H,13-16H2,1-2H3/b4-3+
InChIKeyJMAIZXLLNFXDDS-ONEGZZNKSA-N
XLogP5.43
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 55.43
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'}

Analyze 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine?
The IUPAC name of 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine (CID 121481849) is 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine.
What is the SMILES notation for 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine?
The canonical SMILES for 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine is CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine?
The InChIKey is JMAIZXLLNFXDDS-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H28ClN3O2S/c1-20(2)33(31,32)30-15-13-29(14-16-30)26-7-5-21(6-8-26)3-4-22-17-24(19-25(27)18-22)23-9-11-28-12-10-23/h3-12,17-20H,13-16H2,1-2H3/b4-3+.
What are the key properties of 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine?
1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine has a molecular weight of 482.05 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine is sourced from PubChem (CID 121481849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).