[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate

C19H21N3O6S — CID 7774349

IUPAC[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccc[n+]3[O-])CC2)cc1
InChIInChI=1S/C19H21N3O6S/c1-15-5-7-16(8-6-15)29(26,27)21-12-10-20(11-13-21)18(23)14-28-19(24)17-4-2-3-9-22(17)25/h2-9H,10-14H2,1H3
InChIKeyNLUMLWIIQJSXEL-UHFFFAOYSA-N
MW419.46 g/mol
LogP0.32
Rot. Bonds5

About [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate

[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7774349) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7774349
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccc[n+]3[O-])CC2)cc1
InChIInChI=1S/C19H21N3O6S/c1-15-5-7-16(8-6-15)29(26,27)21-12-10-20(11-13-21)18(23)14-28-19(24)17-4-2-3-9-22(17)25/h2-9H,10-14H2,1H3
InChIKeyNLUMLWIIQJSXEL-UHFFFAOYSA-N
XLogP0.32
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 42974345
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528254
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312799
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2629610
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 9018141
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2640481

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7774349) is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccc[n+]3[O-])CC2)cc1.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is NLUMLWIIQJSXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-15-5-7-16(8-6-15)29(26,27)21-12-10-20(11-13-21)18(23)14-28-19(24)17-4-2-3-9-22(17)25/h2-9H,10-14H2,1H3.
What are the key properties of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7774349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).