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

C19H19Cl2N3O6S — CID 3561878

IUPAC[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2N3O6S/c1-12-2-3-14(31(27,28)24-4-6-29-7-5-24)9-16(12)23-17(25)11-30-19(26)13-8-15(20)18(21)22-10-13/h2-3,8-10H,4-7,11H2,1H3,(H,23,25)
InChIKeyCCSCLYDEGOVYIP-UHFFFAOYSA-N
MW488.35 g/mol
LogP2.51
Rot. Bonds6

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

[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 3561878) has the molecular formula C19H19Cl2N3O6S and a molecular weight of 488.35 g/mol. Its IUPAC name is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID3561878
Molecular FormulaC19H19Cl2N3O6S
Molecular Weight488.35 g/mol
Exact Mass487.04
IUPAC Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2N3O6S/c1-12-2-3-14(31(27,28)24-4-6-29-7-5-24)9-16(12)23-17(25)11-30-19(26)13-8-15(20)18(21)22-10-13/h2-3,8-10H,4-7,11H2,1H3,(H,23,25)
InChIKeyCCSCLYDEGOVYIP-UHFFFAOYSA-N
XLogP2.51
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 52.51
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

[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
{[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
2-Oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl 5,6-dichloropyridine-3-carboxylate
CID 2479238
1-[(4-Sulfamoylphenyl)carbamoyl]ethyl 2-chloropyridine-3-carboxylate
CID 3254239
2-Ethoxy-3-pyridinecarboxylic acid [2-[2-methyl-5-(4-morpholinylsulfonyl)anilino]-2-oxoethyl] ester
CID 3416008
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 4223530
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 4600740
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 4984225
[1-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 5028955

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 3561878) is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is CCSCLYDEGOVYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O6S/c1-12-2-3-14(31(27,28)24-4-6-29-7-5-24)9-16(12)23-17(25)11-30-19(26)13-8-15(20)18(21)22-10-13/h2-3,8-10H,4-7,11H2,1H3,(H,23,25).
What are the key properties of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 488.35 g/mol, XLogP of 2.51, 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] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 3561878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).