[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate

C18H18N2O6S — CID 7774413

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESO=C(COC(=O)c1cccc[n+]1[O-])c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H18N2O6S/c21-17(13-26-18(22)16-5-1-2-12-20(16)23)14-6-8-15(9-7-14)27(24,25)19-10-3-4-11-19/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyLSTNLFPIZHWJEK-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.14
Rot. Bonds6

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7774413) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7774413
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESO=C(COC(=O)c1cccc[n+]1[O-])c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H18N2O6S/c21-17(13-26-18(22)16-5-1-2-12-20(16)23)14-6-8-15(9-7-14)27(24,25)19-10-3-4-11-19/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyLSTNLFPIZHWJEK-UHFFFAOYSA-N
XLogP1.14
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.14
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-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774349
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554263
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dichlorobenzoate
CID 2645596
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 55309003
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-benzamidobenzoate
CID 30115703
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] benzoate
CID 7868503
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-oxochromene-2-carboxylate
CID 46788299
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553626

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7774413) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate is O=C(COC(=O)c1cccc[n+]1[O-])c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is LSTNLFPIZHWJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c21-17(13-26-18(22)16-5-1-2-12-20(16)23)14-6-8-15(9-7-14)27(24,25)19-10-3-4-11-19/h1-2,5-9,12H,3-4,10-11,13H2.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7774413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).