1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone

C26H33N3O3S — CID 130205167

IUPAC1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
SMILESCCN1CCN(Cc2ccc(-c3ccc(S(=O)(=O)N4CC=C(C(C)=O)CC4)cc3)cc2)CC1
InChIInChI=1S/C26H33N3O3S/c1-3-27-16-18-28(19-17-27)20-22-4-6-24(7-5-22)25-8-10-26(11-9-25)33(31,32)29-14-12-23(13-15-29)21(2)30/h4-12H,3,13-20H2,1-2H3
InChIKeyAUGXTEWMYXUDNG-UHFFFAOYSA-N
MW467.64 g/mol
LogP3.40
Rot. Bonds7

About 1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone

1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone (PubChem CID 130205167) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
PubChem CID130205167
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
SMILESCCN1CCN(Cc2ccc(-c3ccc(S(=O)(=O)N4CC=C(C(C)=O)CC4)cc3)cc2)CC1
InChIInChI=1S/C26H33N3O3S/c1-3-27-16-18-28(19-17-27)20-22-4-6-24(7-5-22)25-8-10-26(11-9-25)33(31,32)29-14-12-23(13-15-29)21(2)30/h4-12H,3,13-20H2,1-2H3
InChIKeyAUGXTEWMYXUDNG-UHFFFAOYSA-N
XLogP3.40
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone with MolForge

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Related Compounds

N-hydroxy-1-[4-[4-[[4-[3-[4-[[4-[4-[[4-[hydroxy-(hydroxyamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide
CID 137458175
ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 130205049
1-ethyl-4-(4-phenylphenyl)sulfonylpiperazine
CID 110757634
1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 31380445
1-[4-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]phenyl]sulfonyl-N-methyl-3,6-dihydro-2H-pyridine-4-carboxamide
CID 157051270
N-hydroxy-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide
CID 130204627
2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid
CID 58754954
N-(2-methoxyethyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918870
N-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1342008
N-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902107
4-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 55472136
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone?
The IUPAC name of 1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone (CID 130205167) is 1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone?
The canonical SMILES for 1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone is CCN1CCN(Cc2ccc(-c3ccc(S(=O)(=O)N4CC=C(C(C)=O)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone?
The InChIKey is AUGXTEWMYXUDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-3-27-16-18-28(19-17-27)20-22-4-6-24(7-5-22)25-8-10-26(11-9-25)33(31,32)29-14-12-23(13-15-29)21(2)30/h4-12H,3,13-20H2,1-2H3.
What are the key properties of 1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone?
1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone has a molecular weight of 467.64 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone is sourced from PubChem (CID 130205167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).