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

C25H27ClN4O2S — CID 122439268

IUPAC1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine
SMILESO=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C25H27ClN4O2S/c26-23-16-21(15-22(17-23)18-28-10-9-27-19-28)2-1-20-3-5-24(6-4-20)29-11-13-30(14-12-29)33(31,32)25-7-8-25/h1-6,9-10,15-17,19,25H,7-8,11-14,18H2/b2-1+
InChIKeyRSOUYEFZOJGLDP-OWOJBTEDSA-N
MW483.04 g/mol
LogP4.37
Rot. Bonds7

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

1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine (PubChem CID 122439268) has the molecular formula C25H27ClN4O2S and a molecular weight of 483.04 g/mol. Its IUPAC name is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine
PubChem CID122439268
Molecular FormulaC25H27ClN4O2S
Molecular Weight483.04 g/mol
Exact Mass482.15
IUPAC Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine
SMILESO=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C25H27ClN4O2S/c26-23-16-21(15-22(17-23)18-28-10-9-27-19-28)2-1-20-3-5-24(6-4-20)29-11-13-30(14-12-29)33(31,32)25-7-8-25/h1-6,9-10,15-17,19,25H,7-8,11-14,18H2/b2-1+
InChIKeyRSOUYEFZOJGLDP-OWOJBTEDSA-N
XLogP4.37
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.04
LogP ≤ 54.37
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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Related Compounds

(E)-1-(4-(3-((1H-imidazol-1-yl)methyl)-5-chlorostyryl)phenyl)-4-(1H-imidazol-4-ylsulfonyl)piperazine
CID 121481842
(E)-2-(4-(4-(3-((1H-imidazol-1-yl)methyl)-5-fluorostyryl)phenyl)piperazin-1-ylsulfonyl)acetonitrile
CID 121481873
US9725436, Entry 17
CID 121481874
US9725436, Entry 12
CID 121481875
US9725436, Entry 2
CID 121481888
US9725436, Entry 11
CID 121481900
(E)-1-(4-(3-((1H-imidazol-1-yl)methyl)-5-chlorostyryl)phenyl)-4-(ethylsulfonyl)piperazine
CID 122439257
(E)-1-(4-(3-((1H-imidazol-1-yl)methyl)-5-chlorostyryl)phenyl)-4-(pyridin-3-ylsulfonyl)piperazine
CID 122439276
(E)-1-(4-(4-(3-((1H-imidazol-1-yl)methyl)-5-chlorostyryl)phenyl)piperazin-1-yl)ethanone
CID 131748940
1-(difluoromethylsulfonyl)-4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine
CID 145962564
1-cyclopropylsulfonyl-4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine
CID 145963339
US9725436, Entry 1
CID 121481891

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine?
The IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine (CID 122439268) is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine.
What is the SMILES notation for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine?
The canonical SMILES for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine is O=S(=O)(C1CC1)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-cyclopropylsulfonylpiperazine?
The InChIKey is RSOUYEFZOJGLDP-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H27ClN4O2S/c26-23-16-21(15-22(17-23)18-28-10-9-27-19-28)2-1-20-3-5-24(6-4-20)29-11-13-30(14-12-29)33(31,32)25-7-8-25/h1-6,9-10,15-17,19,25H,7-8,11-14,18H2/b2-1+.
What are the key properties of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine?
1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine has a molecular weight of 483.04 g/mol, XLogP of 4.37, 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-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-cyclopropylsulfonylpiperazine is sourced from PubChem (CID 122439268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).