2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C20H26N3O3S+ — CID 8827974

IUPAC2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C[n+]3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C20H26N3O3S/c1-16-6-8-19(9-7-16)27(25,26)23-13-11-21(12-14-23)20(24)15-22-10-4-5-17(2)18(22)3/h4-10H,11-15H2,1-3H3/q+1
InChIKeyWOGYMXPNSNJLNQ-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.43
Rot. Bonds4

About 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 8827974) has the molecular formula C20H26N3O3S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID8827974
Molecular FormulaC20H26N3O3S+
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C[n+]3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C20H26N3O3S/c1-16-6-8-19(9-7-16)27(25,26)23-13-11-21(12-14-23)20(24)15-22-10-4-5-17(2)18(22)3/h4-10H,11-15H2,1-3H3/q+1
InChIKeyWOGYMXPNSNJLNQ-UHFFFAOYSA-N
XLogP1.43
TPSA61.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.43
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

2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 78822838
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 95971117
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8922837
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55821892

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 8827974) is 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[n+]3cccc(C)c3C)CC2)cc1.
What is the InChIKey of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is WOGYMXPNSNJLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3O3S/c1-16-6-8-19(9-7-16)27(25,26)23-13-11-21(12-14-23)20(24)15-22-10-4-5-17(2)18(22)3/h4-10H,11-15H2,1-3H3/q+1.
What are the key properties of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 388.51 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 8827974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).