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

C27H26ClN5O2S — CID 122439276

IUPAC1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine
SMILESO=S(=O)(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=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+
InChIKeyLCPWJZAHIFVQEN-ONEGZZNKSA-N
MW520.06 g/mol
LogP4.66
Rot. Bonds7

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 Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine
PubChem CID122439276
Molecular FormulaC27H26ClN5O2S
Molecular Weight520.06 g/mol
Exact Mass519.15
IUPAC Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine
SMILESO=S(=O)(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=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+
InChIKeyLCPWJZAHIFVQEN-ONEGZZNKSA-N
XLogP4.66
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.06
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(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).