[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

C19H21N3O6S2 — CID 42974345

IUPAC[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESO=C(CSc1cccc[n+]1[O-])OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21N3O6S2/c23-17(14-28-19(24)15-29-18-8-4-5-9-22(18)25)20-10-12-21(13-11-20)30(26,27)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyPRDUFWVBHMVARI-UHFFFAOYSA-N
MW451.53 g/mol
LogP0.49
Rot. Bonds7

About [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (PubChem CID 42974345) has the molecular formula C19H21N3O6S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
PubChem CID42974345
Molecular FormulaC19H21N3O6S2
Molecular Weight451.53 g/mol
Exact Mass451.09
IUPAC Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESO=C(CSc1cccc[n+]1[O-])OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21N3O6S2/c23-17(14-28-19(24)15-29-18-8-4-5-9-22(18)25)20-10-12-21(13-11-20)30(26,27)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyPRDUFWVBHMVARI-UHFFFAOYSA-N
XLogP0.49
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774349
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 42965497
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2605958
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312799
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2629610
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
N-(4-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795624
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 2640416
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2634951
ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate
CID 9445352
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 7931291

Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (CID 42974345) is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.
What is the SMILES notation for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The canonical SMILES for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is O=C(CSc1cccc[n+]1[O-])OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The InChIKey is PRDUFWVBHMVARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S2/c23-17(14-28-19(24)15-29-18-8-4-5-9-22(18)25)20-10-12-21(13-11-20)30(26,27)16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate has a molecular weight of 451.53 g/mol, XLogP of 0.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is sourced from PubChem (CID 42974345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).