[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate

C18H18ClN3O6S — CID 4600740

IUPAC[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C18H18ClN3O6S/c19-15-2-1-14(29(25,26)22-7-9-27-10-8-22)11-16(15)21-17(23)12-28-18(24)13-3-5-20-6-4-13/h1-6,11H,7-10,12H2,(H,21,23)
InChIKeyWDSHUJLFKAVEFQ-UHFFFAOYSA-N
MW439.88 g/mol
LogP1.55
Rot. Bonds6

About [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate

[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 4600740) has the molecular formula C18H18ClN3O6S and a molecular weight of 439.88 g/mol. Its IUPAC name is [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID4600740
Molecular FormulaC18H18ClN3O6S
Molecular Weight439.88 g/mol
Exact Mass439.06
IUPAC Name[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C18H18ClN3O6S/c19-15-2-1-14(29(25,26)22-7-9-27-10-8-22)11-16(15)21-17(23)12-28-18(24)13-3-5-20-6-4-13/h1-6,11H,7-10,12H2,(H,21,23)
InChIKeyWDSHUJLFKAVEFQ-UHFFFAOYSA-N
XLogP1.55
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate (CID 4600740) is [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate is O=C(COC(=O)c1ccncc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is WDSHUJLFKAVEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O6S/c19-15-2-1-14(29(25,26)22-7-9-27-10-8-22)11-16(15)21-17(23)12-28-18(24)13-3-5-20-6-4-13/h1-6,11H,7-10,12H2,(H,21,23).
What are the key properties of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate?
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 439.88 g/mol, XLogP of 1.55, 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] pyridine-4-carboxylate is sourced from PubChem (CID 4600740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).