[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C21H25N3O5S2 — CID 4616264

IUPAC[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H25N3O5S2/c1-15-8-9-16(13-18(15)31(27,28)24-11-4-3-5-12-24)23-19(25)14-29-21(26)17-7-6-10-22-20(17)30-2/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,23,25)
InChIKeyABTNWQCRBAMOJY-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.08
Rot. Bonds7

About [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 4616264) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID4616264
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H25N3O5S2/c1-15-8-9-16(13-18(15)31(27,28)24-11-4-3-5-12-24)23-19(25)14-29-21(26)17-7-6-10-22-20(17)30-2/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,23,25)
InChIKeyABTNWQCRBAMOJY-UHFFFAOYSA-N
XLogP3.08
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 42963371
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997816
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4097492
2-fluoro-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridine-3-carboxamide
CID 155781281
[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylbenzoate
CID 18776911
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate
CID 26984401
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4876007
[2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806936
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 4839115
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572724
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530317
[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 42118835

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 4616264) is [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is ABTNWQCRBAMOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-15-8-9-16(13-18(15)31(27,28)24-11-4-3-5-12-24)23-19(25)14-29-21(26)17-7-6-10-22-20(17)30-2/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,23,25).
What are the key properties of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4616264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).