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

C26H26ClN3O2S — CID 121481856

IUPAC1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine
SMILESO=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C26H26ClN3O2S/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+
InChIKeyZNUDAHYSTUPCDA-OWOJBTEDSA-N
MW480.03 g/mol
LogP5.19
Rot. Bonds6

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

1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine (PubChem CID 121481856) has the molecular formula C26H26ClN3O2S and a molecular weight of 480.03 g/mol. Its IUPAC name is 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine
PubChem CID121481856
Molecular FormulaC26H26ClN3O2S
Molecular Weight480.03 g/mol
Exact Mass479.14
IUPAC Name1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine
SMILESO=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C26H26ClN3O2S/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+
InChIKeyZNUDAHYSTUPCDA-OWOJBTEDSA-N
XLogP5.19
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.03
LogP ≤ 55.19
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine?
The IUPAC name of 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine (CID 121481856) is 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine.
What is the SMILES notation for 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine?
The canonical SMILES for 1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine is O=S(=O)(C1CC1)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-cyclopropylsulfonylpiperazine?
The InChIKey is ZNUDAHYSTUPCDA-OWOJBTEDSA-N. The full InChI is InChI=1S/C26H26ClN3O2S/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-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine?
1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine has a molecular weight of 480.03 g/mol, XLogP of 5.19, 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-cyclopropylsulfonylpiperazine is sourced from PubChem (CID 121481856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).