1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine

C23H25FN4O2S — CID 121481900

IUPAC1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C23H25FN4O2S/c1-31(29,30)28-12-10-27(11-13-28)23-6-4-19(5-7-23)2-3-20-14-21(16-22(24)15-20)17-26-9-8-25-18-26/h2-9,14-16,18H,10-13,17H2,1H3/b3-2+
InChIKeyDDWXTANTABXEDQ-NSCUHMNNSA-N
MW440.54 g/mol
LogP3.32
Rot. Bonds6

About 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine

1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine (PubChem CID 121481900) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine
PubChem CID121481900
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C23H25FN4O2S/c1-31(29,30)28-12-10-27(11-13-28)23-6-4-19(5-7-23)2-3-20-14-21(16-22(24)15-20)17-26-9-8-25-18-26/h2-9,14-16,18H,10-13,17H2,1H3/b3-2+
InChIKeyDDWXTANTABXEDQ-NSCUHMNNSA-N
XLogP3.32
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine (CID 121481900) is 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine?
The InChIKey is DDWXTANTABXEDQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-31(29,30)28-12-10-27(11-13-28)23-6-4-19(5-7-23)2-3-20-14-21(16-22(24)15-20)17-26-9-8-25-18-26/h2-9,14-16,18H,10-13,17H2,1H3/b3-2+.
What are the key properties of 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine?
1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine has a molecular weight of 440.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 121481900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).