1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone

C21H28N3O3S+ — CID 8857020

IUPAC1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
SMILESCCc1cc[n+](CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C21H28N3O3S/c1-4-19-7-9-22(10-8-19)16-21(25)23-11-13-24(14-12-23)28(26,27)20-6-5-17(2)15-18(20)3/h5-10,15H,4,11-14,16H2,1-3H3/q+1
InChIKeyVOMDOJZMGZZKPP-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.69
Rot. Bonds5

About 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone (PubChem CID 8857020) has the molecular formula C21H28N3O3S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
PubChem CID8857020
Molecular FormulaC21H28N3O3S+
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
SMILESCCc1cc[n+](CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C21H28N3O3S/c1-4-19-7-9-22(10-8-19)16-21(25)23-11-13-24(14-12-23)28(26,27)20-6-5-17(2)15-18(20)3/h5-10,15H,4,11-14,16H2,1-3H3/q+1
InChIKeyVOMDOJZMGZZKPP-UHFFFAOYSA-N
XLogP1.69
TPSA61.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone
CID 55623649
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
CID 48651964
1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-(4-ethylphenyl)ethanone
CID 162013524
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7676494
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium
CID 8875679
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46489728
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799630
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide
CID 2407586
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228982

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone (CID 8857020) is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone is CCc1cc[n+](CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone?
The InChIKey is VOMDOJZMGZZKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N3O3S/c1-4-19-7-9-22(10-8-19)16-21(25)23-11-13-24(14-12-23)28(26,27)20-6-5-17(2)15-18(20)3/h5-10,15H,4,11-14,16H2,1-3H3/q+1.
What are the key properties of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone?
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone has a molecular weight of 402.54 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8857020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).