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

C27H26ClN5O2S — CID 122439276

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

1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine (PubChem CID 122439276) has the molecular formula C27H26ClN5O2S and a molecular weight of 520.06 g/mol. Its IUPAC name is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine.

Molecular Properties

• Compound Name: 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine
• PubChem CID: 122439276
• Molecular Formula: C27H26ClN5O2S
• Molecular Weight: 520.06 g/mol
• Exact Mass: 519.15
• IUPAC Name: 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine
• SMILES: O=S(=O)(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
• InChI: InChI=1S/C27H26ClN5O2S/c28-25-17-23(16-24(18-25)20-31-11-10-30-21-31)4-3-22-5-7-26(8-6-22)32-12-14-33(15-13-32)36(34,35)27-2-1-9-29-19-27/h1-11,16-19,21H,12-15,20H2/b4-3+
• InChIKey: LCPWJZAHIFVQEN-ONEGZZNKSA-N
• XLogP: 4.66
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.06
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine?

The IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine (CID 122439276) is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine.

What is the SMILES notation for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine?

The canonical SMILES for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine is O=S(=O)(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1.

What is the InChIKey of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine?

The InChIKey is LCPWJZAHIFVQEN-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H26ClN5O2S/c28-25-17-23(16-24(18-25)20-31-11-10-30-21-31)4-3-22-5-7-26(8-6-22)32-12-14-33(15-13-32)36(34,35)27-2-1-9-29-19-27/h1-11,16-19,21H,12-15,20H2/b4-3+.

What are the key properties of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine?

1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine has a molecular weight of 520.06 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine is sourced from PubChem (CID 122439276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).