[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C19H20ClN3O6S — CID 4176313

IUPAC[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H20ClN3O6S/c1-13-4-5-14(11-16(13)30(26,27)23-7-9-28-10-8-23)22-17(24)12-29-19(25)15-3-2-6-21-18(15)20/h2-6,11H,7-10,12H2,1H3,(H,22,24)
InChIKeyLVDSVSMCGLWHLA-UHFFFAOYSA-N
MW453.90 g/mol
LogP1.86
Rot. Bonds6

About [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 4176313) has the molecular formula C19H20ClN3O6S and a molecular weight of 453.90 g/mol. Its IUPAC name is [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID4176313
Molecular FormulaC19H20ClN3O6S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Name[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H20ClN3O6S/c1-13-4-5-14(11-16(13)30(26,27)23-7-9-28-10-8-23)22-17(24)12-29-19(25)15-3-2-6-21-18(15)20/h2-6,11H,7-10,12H2,1H3,(H,22,24)
InChIKeyLVDSVSMCGLWHLA-UHFFFAOYSA-N
XLogP1.86
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(4-Cyanophenyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2428126
[(4-Phenylbutan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 4142818
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4246418
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4572930
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 5048414
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
CID 2365011
{[4-(Morpholin-4-yl)phenyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2417505
{[4-(Pyrrolidine-1-sulfonyl)phenyl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 2434351
1-[(4-Sulfamoylphenyl)carbamoyl]ethyl 2-chloropyridine-3-carboxylate
CID 3254239
{[2-Methyl-5-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 3561878
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 3896374
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 4223530

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 4176313) is [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is LVDSVSMCGLWHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O6S/c1-13-4-5-14(11-16(13)30(26,27)23-7-9-28-10-8-23)22-17(24)12-29-19(25)15-3-2-6-21-18(15)20/h2-6,11H,7-10,12H2,1H3,(H,22,24).
What are the key properties of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 453.90 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 4176313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).