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

C23H25ClN4O2S — CID 121481888

IUPAC1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C23H25ClN4O2S/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+
InChIKeyPKKCTWIVMSLJDX-NSCUHMNNSA-N
MW457.00 g/mol
LogP3.84
Rot. Bonds6

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

1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine (PubChem CID 121481888) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine
PubChem CID121481888
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C23H25ClN4O2S/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+
InChIKeyPKKCTWIVMSLJDX-NSCUHMNNSA-N
XLogP3.84
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 53.84
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 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-(cyclopropylsulfonyl)piperazine
CID 122439268
(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-methylsulfonylpiperazine?
The IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine (CID 121481888) is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine is CS(=O)(=O)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-methylsulfonylpiperazine?
The InChIKey is PKKCTWIVMSLJDX-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/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-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine?
1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine has a molecular weight of 457.00 g/mol, XLogP of 3.84, 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-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 121481888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).