[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C20H23N3O6S — CID 3337487

IUPAC[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C20H23N3O6S/c1-15-5-6-17(30(27,28)23-9-3-2-4-10-23)13-18(15)21-19(24)14-29-20(25)16-7-11-22(26)12-8-16/h5-8,11-13H,2-4,9-10,14H2,1H3,(H,21,24)
InChIKeyUKNPAGLYIGLLQS-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.60
Rot. Bonds6

About [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 3337487) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID3337487
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C20H23N3O6S/c1-15-5-6-17(30(27,28)23-9-3-2-4-10-23)13-18(15)21-19(24)14-29-20(25)16-7-11-22(26)12-8-16/h5-8,11-13H,2-4,9-10,14H2,1H3,(H,21,24)
InChIKeyUKNPAGLYIGLLQS-UHFFFAOYSA-N
XLogP1.60
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.60
H-Bond Donors ≤ 51
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

[1-[5-(Dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3298679
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416357
{[2-Methyl-5-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 3561878
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 4600740
[1-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 5028955
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3922700
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4577383
[2-(2-Methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834041
[2-(2,6-Dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 24981136
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 4664802
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)pyridine-4-carboxamide
CID 25591842
{[2-Methyl-5-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 3259805

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 3337487) is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is UKNPAGLYIGLLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-15-5-6-17(30(27,28)23-9-3-2-4-10-23)13-18(15)21-19(24)14-29-20(25)16-7-11-22(26)12-8-16/h5-8,11-13H,2-4,9-10,14H2,1H3,(H,21,24).
What are the key properties of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 3337487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).