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

C18H17Cl2N3O6S — CID 3914739

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17Cl2N3O6S/c19-15-8-12(10-21-17(15)20)18(25)29-11-16(24)22-13-2-1-3-14(9-13)30(26,27)23-4-6-28-7-5-23/h1-3,8-10H,4-7,11H2,(H,22,24)
InChIKeyCLYVJOBFXBISGI-UHFFFAOYSA-N
MW474.32 g/mol
LogP2.20
Rot. Bonds6

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

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 3914739) has the molecular formula C18H17Cl2N3O6S and a molecular weight of 474.32 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID3914739
Molecular FormulaC18H17Cl2N3O6S
Molecular Weight474.32 g/mol
Exact Mass473.02
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17Cl2N3O6S/c19-15-8-12(10-21-17(15)20)18(25)29-11-16(24)22-13-2-1-3-14(9-13)30(26,27)23-4-6-28-7-5-23/h1-3,8-10H,4-7,11H2,(H,22,24)
InChIKeyCLYVJOBFXBISGI-UHFFFAOYSA-N
XLogP2.20
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 52.20
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
Nicotinic acid (3-chloro-phenylcarbamoyl)-methyl ester
CID 653526
2-Oxo-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)ethyl 5,6-dichloropyridine-3-carboxylate
CID 2094846
[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-(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

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 3914739) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is CLYVJOBFXBISGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O6S/c19-15-8-12(10-21-17(15)20)18(25)29-11-16(24)22-13-2-1-3-14(9-13)30(26,27)23-4-6-28-7-5-23/h1-3,8-10H,4-7,11H2,(H,22,24).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 474.32 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 3914739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).