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

C20H23N3O6S2 — CID 4572930

IUPAC[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H23N3O6S2/c1-14-5-6-15(12-17(14)31(26,27)23-8-10-28-11-9-23)22-18(24)13-29-20(25)16-4-3-7-21-19(16)30-2/h3-7,12H,8-11,13H2,1-2H3,(H,22,24)
InChIKeyOPEZJWWIRHUHAC-UHFFFAOYSA-N
MW465.55 g/mol
LogP1.93
Rot. Bonds7

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

[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 4572930) has the molecular formula C20H23N3O6S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID4572930
Molecular FormulaC20H23N3O6S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC Name[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H23N3O6S2/c1-14-5-6-15(12-17(14)31(26,27)23-8-10-28-11-9-23)22-18(24)13-29-20(25)16-4-3-7-21-19(16)30-2/h3-7,12H,8-11,13H2,1-2H3,(H,22,24)
InChIKeyOPEZJWWIRHUHAC-UHFFFAOYSA-N
XLogP1.93
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 4572930) is [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is OPEZJWWIRHUHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S2/c1-14-5-6-15(12-17(14)31(26,27)23-8-10-28-11-9-23)22-18(24)13-29-20(25)16-4-3-7-21-19(16)30-2/h3-7,12H,8-11,13H2,1-2H3,(H,22,24).
What are the key properties of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4572930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).