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

C24H24FN5O2S — CID 121481873

IUPAC2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C24H24FN5O2S/c25-23-16-21(15-22(17-23)18-28-9-8-27-19-28)2-1-20-3-5-24(6-4-20)29-10-12-30(13-11-29)33(31,32)14-7-26/h1-6,8-9,15-17,19H,10-14,18H2/b2-1+
InChIKeyXMCSFYMWEMALSR-OWOJBTEDSA-N
MW465.55 g/mol
LogP3.22
Rot. Bonds7

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

2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]sulfonylacetonitrile (PubChem CID 121481873) has the molecular formula C24H24FN5O2S and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]sulfonylacetonitrile
PubChem CID121481873
Molecular FormulaC24H24FN5O2S
Molecular Weight465.55 g/mol
Exact Mass465.16
IUPAC Name2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C24H24FN5O2S/c25-23-16-21(15-22(17-23)18-28-9-8-27-19-28)2-1-20-3-5-24(6-4-20)29-10-12-30(13-11-29)33(31,32)14-7-26/h1-6,8-9,15-17,19H,10-14,18H2/b2-1+
InChIKeyXMCSFYMWEMALSR-OWOJBTEDSA-N
XLogP3.22
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.22
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 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]sulfonylacetonitrile?
The IUPAC name of 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]sulfonylacetonitrile (CID 121481873) is 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]sulfonylacetonitrile.
What is the SMILES notation for 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]sulfonylacetonitrile?
The canonical SMILES for 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]sulfonylacetonitrile is N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]sulfonylacetonitrile?
The InChIKey is XMCSFYMWEMALSR-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H24FN5O2S/c25-23-16-21(15-22(17-23)18-28-9-8-27-19-28)2-1-20-3-5-24(6-4-20)29-10-12-30(13-11-29)33(31,32)14-7-26/h1-6,8-9,15-17,19H,10-14,18H2/b2-1+.
What are the key properties of 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]sulfonylacetonitrile?
2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]sulfonylacetonitrile has a molecular weight of 465.55 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]sulfonylacetonitrile is sourced from PubChem (CID 121481873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).