1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine

C23H29ClN4O2S — CID 446346

IUPAC1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine
SMILESC1CN(CCC1CN2CCN(CC2)S(=O)(=O)/C=C/C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChIInChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+
InChIKeyZOSSOFIFNGGDKG-GIJQJNRQSA-N
MW461.00 g/mol
LogP3.40
Rot. Bonds6

About 1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine

1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine (PubChem CID 446346) has the molecular formula C23H29ClN4O2S and a molecular weight of 461.00 g/mol. Its IUPAC name is 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine
PubChem CID446346
Molecular FormulaC23H29ClN4O2S
Molecular Weight461.00 g/mol
Exact Mass460.17
IUPAC Name1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine
SMILESC1CN(CCC1CN2CCN(CC2)S(=O)(=O)/C=C/C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChIInChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+
InChIKeyZOSSOFIFNGGDKG-GIJQJNRQSA-N
XLogP3.40
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity668

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(11S)-8-Chloro-11-[1-(methylsulfonyl)piperidin-4-YL]-6-piperazin-1-YL-11H-benzo[5,6]cyclohepta[1,2-B]pyridine
CID 9547909
7-Chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline
CID 2823689
1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 2738376
7-Chloro-4-[4-(ethylsulfonyl)piperazino]quinoline
CID 2823694
(E)-2-(4-chlorophenyl)-N-((1-(1-(pyridin-4-yl)piperidine-4-carbonyl)pyrrolidin-3-yl)methyl)ethenesulfonamide
CID 11294750
US9725436, Entry 8
CID 121481849
US9725436, Entry 4
CID 121481855
US9725436, Entry 7
CID 121481856
4-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-1-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazinone
CID 446345
N-(4-chlorobenzylidene)-N-{4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]-1-piperazinyl}amine
CID 6877647
(2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 11547367
(2S)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-9-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 44407679

Frequently Asked Questions

What is the IUPAC name of 1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine?
The IUPAC name of 1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine (CID 446346) is 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine.
What is the SMILES notation for 1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine?
The canonical SMILES for 1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine is C1CN(CCC1CN2CCN(CC2)S(=O)(=O)/C=C/C3=CC=C(C=C3)Cl)C4=CC=NC=C4.
What is the InChIKey of 1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine?
The InChIKey is ZOSSOFIFNGGDKG-GIJQJNRQSA-N. The full InChI is InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+.
What are the key properties of 1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine?
1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine has a molecular weight of 461.00 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine is sourced from PubChem (CID 446346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).