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

C20H22ClN3O6S — CID 24686186

IUPAC[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H22ClN3O6S/c1-13-3-5-16(11-17(13)31(27,28)24-7-9-29-10-8-24)23-19(25)14(2)30-20(26)15-4-6-18(21)22-12-15/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,25)
InChIKeyLYNOXDGGCBZEEB-UHFFFAOYSA-N
MW467.93 g/mol
LogP2.25
Rot. Bonds6

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

[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 24686186) has the molecular formula C20H22ClN3O6S and a molecular weight of 467.93 g/mol. Its IUPAC name is [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID24686186
Molecular FormulaC20H22ClN3O6S
Molecular Weight467.93 g/mol
Exact Mass467.09
IUPAC Name[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H22ClN3O6S/c1-13-3-5-16(11-17(13)31(27,28)24-7-9-29-10-8-24)23-19(25)14(2)30-20(26)15-4-6-18(21)22-12-15/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,25)
InChIKeyLYNOXDGGCBZEEB-UHFFFAOYSA-N
XLogP2.25
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (CID 24686186) is [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is Cc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is LYNOXDGGCBZEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O6S/c1-13-3-5-16(11-17(13)31(27,28)24-7-9-29-10-8-24)23-19(25)14(2)30-20(26)15-4-6-18(21)22-12-15/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,25).
What are the key properties of [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 467.93 g/mol, XLogP of 2.25, 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] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 24686186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).