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

C18H17Cl2N3O6S — CID 5048414

IUPAC[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C18H17Cl2N3O6S/c19-14-3-2-13(30(26,27)23-5-7-28-8-6-23)9-15(14)22-17(24)11-29-18(25)12-1-4-16(20)21-10-12/h1-4,9-10H,5-8,11H2,(H,22,24)
InChIKeyXUOCBUBRZCTGKP-UHFFFAOYSA-N
MW474.32 g/mol
LogP2.20
Rot. Bonds6

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

[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 5048414) has the molecular formula C18H17Cl2N3O6S and a molecular weight of 474.32 g/mol. Its IUPAC name is [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID5048414
Molecular FormulaC18H17Cl2N3O6S
Molecular Weight474.32 g/mol
Exact Mass473.02
IUPAC Name[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C18H17Cl2N3O6S/c19-14-3-2-13(30(26,27)23-5-7-28-8-6-23)9-15(14)22-17(24)11-29-18(25)12-1-4-16(20)21-10-12/h1-4,9-10H,5-8,11H2,(H,22,24)
InChIKeyXUOCBUBRZCTGKP-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
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)pyridine-4-carboxamide
CID 5137553
Nicotinic acid (3-chloro-phenylcarbamoyl)-methyl ester
CID 653526
[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
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-ethoxypyridine-3-carboxamide
CID 4653996

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 5048414) is [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is XUOCBUBRZCTGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O6S/c19-14-3-2-13(30(26,27)23-5-7-28-8-6-23)9-15(14)22-17(24)11-29-18(25)12-1-4-16(20)21-10-12/h1-4,9-10H,5-8,11H2,(H,22,24).
What are the key properties of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-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-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 5048414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).