[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

C20H21Cl2N3O6S — CID 25163479

IUPAC[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H21Cl2N3O6S/c1-12-3-4-14(11-16(12)32(28,29)25-7-9-30-10-8-25)23-19(26)13(2)31-20(27)18-15(21)5-6-17(22)24-18/h3-6,11,13H,7-10H2,1-2H3,(H,23,26)
InChIKeyPNTIVPZNWJMFDG-UHFFFAOYSA-N
MW502.38 g/mol
LogP2.90
Rot. Bonds6

About [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 25163479) has the molecular formula C20H21Cl2N3O6S and a molecular weight of 502.38 g/mol. Its IUPAC name is [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
PubChem CID25163479
Molecular FormulaC20H21Cl2N3O6S
Molecular Weight502.38 g/mol
Exact Mass501.05
IUPAC Name[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H21Cl2N3O6S/c1-12-3-4-14(11-16(12)32(28,29)25-7-9-30-10-8-25)23-19(26)13(2)31-20(27)18-15(21)5-6-17(22)24-18/h3-6,11,13H,7-10H2,1-2H3,(H,23,26)
InChIKeyPNTIVPZNWJMFDG-UHFFFAOYSA-N
XLogP2.90
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate with MolForge

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Related Compounds

1-{[4-Methyl-3-(morpholine-4-sulfonyl)phenyl]carbamoyl}ethyl 6-chloropyridine-3-carboxylate
CID 24686186
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 4176313
{[4-Chloro-3-(dimethylsulfamoyl)phenyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 4536858
{[4-Chloro-3-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 2,6-dichloropyridine-4-carboxylate
CID 16274413
2-[4-(2,4-Dimethylbenzenesulfonyl)piperazin-1-yl]-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 25162115
{[4-Methyl-3-(piperidine-1-sulfonyl)phenyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 3268047
{[4-Methyl-3-(piperidine-1-sulfonyl)phenyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 3986822
{[3-(Morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 4014942
{[2-(4-Sulfamoylphenyl)ethyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 16232786
1-(Benzylcarbamoyl)ethyl 3,6-dichloropyridine-2-carboxylate
CID 42899157
[2-(4-Methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2379384
[1-(3-Fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 46618218

Frequently Asked Questions

What is the IUPAC name of [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (CID 25163479) is [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is Cc1ccc(NC(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is PNTIVPZNWJMFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O6S/c1-12-3-4-14(11-16(12)32(28,29)25-7-9-30-10-8-25)23-19(26)13(2)31-20(27)18-15(21)5-6-17(22)24-18/h3-6,11,13H,7-10H2,1-2H3,(H,23,26).
What are the key properties of [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 502.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 25163479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).