[2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C23H30N4O6S2 — CID 24980758

IUPAC[2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccnc1SC
InChIInChI=1S/C23H30N4O6S2/c1-4-26(5-2)20-9-8-17(35(30,31)27-11-13-32-14-12-27)15-19(20)25-21(28)16-33-23(29)18-7-6-10-24-22(18)34-3/h6-10,15H,4-5,11-14,16H2,1-3H3,(H,25,28)
InChIKeyOIBCOUXZZXGOPG-UHFFFAOYSA-N
MW522.65 g/mol
LogP2.47
Rot. Bonds10

About [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 24980758) has the molecular formula C23H30N4O6S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID24980758
Molecular FormulaC23H30N4O6S2
Molecular Weight522.65 g/mol
Exact Mass522.16
IUPAC Name[2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccnc1SC
InChIInChI=1S/C23H30N4O6S2/c1-4-26(5-2)20-9-8-17(35(30,31)27-11-13-32-14-12-27)15-19(20)25-21(28)16-33-23(29)18-7-6-10-24-22(18)34-3/h6-10,15H,4-5,11-14,16H2,1-3H3,(H,25,28)
InChIKeyOIBCOUXZZXGOPG-UHFFFAOYSA-N
XLogP2.47
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 24980758) is [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccnc1SC.
What is the InChIKey of [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is OIBCOUXZZXGOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S2/c1-4-26(5-2)20-9-8-17(35(30,31)27-11-13-32-14-12-27)15-19(20)25-21(28)16-33-23(29)18-7-6-10-24-22(18)34-3/h6-10,15H,4-5,11-14,16H2,1-3H3,(H,25,28).
What are the key properties of [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 24980758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).