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

C25H29FN4O2S — CID 121481875

IUPAC1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine
SMILESCC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C25H29FN4O2S/c1-20(2)33(31,32)30-13-11-29(12-14-30)25-7-5-21(6-8-25)3-4-22-15-23(17-24(26)16-22)18-28-10-9-27-19-28/h3-10,15-17,19-20H,11-14,18H2,1-2H3/b4-3+
InChIKeyPJUHXZOBWSJDFF-ONEGZZNKSA-N
MW468.60 g/mol
LogP4.10
Rot. Bonds7

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

1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine (PubChem CID 121481875) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine
PubChem CID121481875
Molecular FormulaC25H29FN4O2S
Molecular Weight468.60 g/mol
Exact Mass468.20
IUPAC Name1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine
SMILESCC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C25H29FN4O2S/c1-20(2)33(31,32)30-13-11-29(12-14-30)25-7-5-21(6-8-25)3-4-22-15-23(17-24(26)16-22)18-28-10-9-27-19-28/h3-10,15-17,19-20H,11-14,18H2,1-2H3/b4-3+
InChIKeyPJUHXZOBWSJDFF-ONEGZZNKSA-N
XLogP4.10
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.10
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-propan-2-ylsulfonylpiperazine?
The IUPAC name of 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine (CID 121481875) is 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine.
What is the SMILES notation for 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine?
The canonical SMILES for 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine is CC(C)S(=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-propan-2-ylsulfonylpiperazine?
The InChIKey is PJUHXZOBWSJDFF-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-20(2)33(31,32)30-13-11-29(12-14-30)25-7-5-21(6-8-25)3-4-22-15-23(17-24(26)16-22)18-28-10-9-27-19-28/h3-10,15-17,19-20H,11-14,18H2,1-2H3/b4-3+.
What are the key properties of 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine?
1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-propan-2-ylsulfonylpiperazine has a molecular weight of 468.60 g/mol, XLogP of 4.10, 7 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-propan-2-ylsulfonylpiperazine is sourced from PubChem (CID 121481875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).