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

C20H22ClN3O5S — CID 3986822

IUPAC[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H22ClN3O5S/c1-14-7-8-15(12-17(14)30(27,28)24-10-3-2-4-11-24)23-18(25)13-29-20(26)16-6-5-9-22-19(16)21/h5-9,12H,2-4,10-11,13H2,1H3,(H,23,25)
InChIKeyDCZYKNXHTJBHEC-UHFFFAOYSA-N
MW451.93 g/mol
LogP3.01
Rot. Bonds6

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

[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 3986822) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID3986822
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H22ClN3O5S/c1-14-7-8-15(12-17(14)30(27,28)24-10-3-2-4-11-24)23-18(25)13-29-20(26)16-6-5-9-22-19(16)21/h5-9,12H,2-4,10-11,13H2,1H3,(H,23,25)
InChIKeyDCZYKNXHTJBHEC-UHFFFAOYSA-N
XLogP3.01
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(4-Cyanophenyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2428126
[(4-Phenylbutan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 4142818
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4246418
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4572930
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 5048414
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
CID 2365011
{[4-(Morpholin-4-yl)phenyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2417505
{[4-(Pyrrolidine-1-sulfonyl)phenyl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 2434351
1-[(4-Sulfamoylphenyl)carbamoyl]ethyl 2-chloropyridine-3-carboxylate
CID 3254239
{[2-Methyl-5-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 3561878
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 3896374
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 4223530

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 3986822) is [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is DCZYKNXHTJBHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-14-7-8-15(12-17(14)30(27,28)24-10-3-2-4-11-24)23-18(25)13-29-20(26)16-6-5-9-22-19(16)21/h5-9,12H,2-4,10-11,13H2,1H3,(H,23,25).
What are the key properties of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 451.93 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 3986822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).