[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C19H21N3O6S2 — CID 4246418

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H21N3O6S2/c1-29-18-16(6-3-7-20-18)19(24)28-13-17(23)21-14-4-2-5-15(12-14)30(25,26)22-8-10-27-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,23)
InChIKeyBGBDIHROUVPEPW-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.62
Rot. Bonds7

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 4246418) has the molecular formula C19H21N3O6S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID4246418
Molecular FormulaC19H21N3O6S2
Molecular Weight451.53 g/mol
Exact Mass451.09
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H21N3O6S2/c1-29-18-16(6-3-7-20-18)19(24)28-13-17(23)21-14-4-2-5-15(12-14)30(25,26)22-8-10-27-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,23)
InChIKeyBGBDIHROUVPEPW-UHFFFAOYSA-N
XLogP1.62
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 4246418) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is BGBDIHROUVPEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S2/c1-29-18-16(6-3-7-20-18)19(24)28-13-17(23)21-14-4-2-5-15(12-14)30(25,26)22-8-10-27-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,23).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4246418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).