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

C19H21N3O7S — CID 4664802

IUPAC[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C19H21N3O7S/c1-14-2-3-16(30(26,27)22-8-10-28-11-9-22)12-17(14)20-18(23)13-29-19(24)15-4-6-21(25)7-5-15/h2-7,12H,8-11,13H2,1H3,(H,20,23)
InChIKeyWEGCYILOEHCYHT-UHFFFAOYSA-N
MW435.46 g/mol
LogP0.44
Rot. Bonds6

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

[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 4664802) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID4664802
Molecular FormulaC19H21N3O7S
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C19H21N3O7S/c1-14-2-3-16(30(26,27)22-8-10-28-11-9-22)12-17(14)20-18(23)13-29-19(24)15-4-6-21(25)7-5-15/h2-7,12H,8-11,13H2,1H3,(H,20,23)
InChIKeyWEGCYILOEHCYHT-UHFFFAOYSA-N
XLogP0.44
TPSA128.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 50.44
H-Bond Donors ≤ 51
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-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 5223315
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 4020245
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8760061
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 3445466
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 5218006
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3421483
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3259805
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 5213176
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 7722474
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 25162358
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553575
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 16534709

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 4664802) is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is WEGCYILOEHCYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-14-2-3-16(30(26,27)22-8-10-28-11-9-22)12-17(14)20-18(23)13-29-19(24)15-4-6-21(25)7-5-15/h2-7,12H,8-11,13H2,1H3,(H,20,23).
What are the key properties of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 4664802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).