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

C24H27ClN4O2S — CID 122439257

IUPAC1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C24H27ClN4O2S/c1-2-32(30,31)29-13-11-28(12-14-29)24-7-5-20(6-8-24)3-4-21-15-22(17-23(25)16-21)18-27-10-9-26-19-27/h3-10,15-17,19H,2,11-14,18H2,1H3/b4-3+
InChIKeyYXKCALRLJVGFHL-ONEGZZNKSA-N
MW471.03 g/mol
LogP4.23
Rot. Bonds7

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

1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-ethylsulfonylpiperazine (PubChem CID 122439257) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-ethylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-ethylsulfonylpiperazine
PubChem CID122439257
Molecular FormulaC24H27ClN4O2S
Molecular Weight471.03 g/mol
Exact Mass470.15
IUPAC Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C24H27ClN4O2S/c1-2-32(30,31)29-13-11-28(12-14-29)24-7-5-20(6-8-24)3-4-21-15-22(17-23(25)16-21)18-27-10-9-26-19-27/h3-10,15-17,19H,2,11-14,18H2,1H3/b4-3+
InChIKeyYXKCALRLJVGFHL-ONEGZZNKSA-N
XLogP4.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 54.23
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-(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
2-[(4-Chlorophenyl)methyl]-4-(2-methylpropyl)-1,4-dihydroimidazo[5,1-d][1,2,5]thiadiazine 3,3-dioxide
CID 49862547
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-ethylsulfonylpiperazine?
The IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-ethylsulfonylpiperazine (CID 122439257) is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-ethylsulfonylpiperazine.
What is the SMILES notation for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-ethylsulfonylpiperazine?
The canonical SMILES for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-ethylsulfonylpiperazine is CCS(=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-ethylsulfonylpiperazine?
The InChIKey is YXKCALRLJVGFHL-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-2-32(30,31)29-13-11-28(12-14-29)24-7-5-20(6-8-24)3-4-21-15-22(17-23(25)16-21)18-27-10-9-26-19-27/h3-10,15-17,19H,2,11-14,18H2,1H3/b4-3+.
What are the key properties of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-ethylsulfonylpiperazine?
1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-ethylsulfonylpiperazine has a molecular weight of 471.03 g/mol, XLogP of 4.23, 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-ethylsulfonylpiperazine is sourced from PubChem (CID 122439257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).