[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate

C19H20ClN3O6S — CID 3961264

IUPAC[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C19H20ClN3O6S/c1-13-2-4-15(30(26,27)23-6-8-28-9-7-23)10-16(13)22-18(24)12-29-19(25)14-3-5-17(20)21-11-14/h2-5,10-11H,6-9,12H2,1H3,(H,22,24)
InChIKeyGVVYWPYXJCFUMJ-UHFFFAOYSA-N
MW453.90 g/mol
LogP1.86
Rot. Bonds6

About [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 3961264) has the molecular formula C19H20ClN3O6S and a molecular weight of 453.90 g/mol. Its IUPAC name is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID3961264
Molecular FormulaC19H20ClN3O6S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C19H20ClN3O6S/c1-13-2-4-15(30(26,27)23-6-8-28-9-7-23)10-16(13)22-18(24)12-29-19(25)14-3-5-17(20)21-11-14/h2-5,10-11H,6-9,12H2,1H3,(H,22,24)
InChIKeyGVVYWPYXJCFUMJ-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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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 3961264) is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Cl)nc1.
What is the InChIKey of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is GVVYWPYXJCFUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O6S/c1-13-2-4-15(30(26,27)23-6-8-28-9-7-23)10-16(13)22-18(24)12-29-19(25)14-3-5-17(20)21-11-14/h2-5,10-11H,6-9,12H2,1H3,(H,22,24).
What are the key properties of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-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-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 3961264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).