[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C18H18ClFN2O5S2 — CID 2435754

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H18ClFN2O5S2/c19-14-10-13(20)3-4-15(14)21-16(23)11-27-18(24)12-5-7-22(8-6-12)29(25,26)17-2-1-9-28-17/h1-4,9-10,12H,5-8,11H2,(H,21,23)
InChIKeyXZFOTTYYNHTLIY-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.12
Rot. Bonds6

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 2435754) has the molecular formula C18H18ClFN2O5S2 and a molecular weight of 460.94 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID2435754
Molecular FormulaC18H18ClFN2O5S2
Molecular Weight460.94 g/mol
Exact Mass460.03
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H18ClFN2O5S2/c19-14-10-13(20)3-4-15(14)21-16(23)11-27-18(24)12-5-7-22(8-6-12)29(25,26)17-2-1-9-28-17/h1-4,9-10,12H,5-8,11H2,(H,21,23)
InChIKeyXZFOTTYYNHTLIY-UHFFFAOYSA-N
XLogP3.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-Chloroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 4003394
1-[2-Chloro-4-(morpholine-4-sulfonyl)-phenyl]-piperidine-4-carboxylic acid (thiophen-2-ylmethyl)-amide
CID 650322
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2366902
[2-(4-Chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4968483
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 4081876
[2-(N-methylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2367176
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2367632
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 4317510
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4676496
N-(4-chlorophenyl)-1-(thiophen-2-ylsulfonyl)piperidine-4-carboxamide
CID 1535326
[2-(N-ethylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2110382
[2-(2,4-Difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2642420

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 2435754) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is XZFOTTYYNHTLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O5S2/c19-14-10-13(20)3-4-15(14)21-16(23)11-27-18(24)12-5-7-22(8-6-12)29(25,26)17-2-1-9-28-17/h1-4,9-10,12H,5-8,11H2,(H,21,23).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 460.94 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2435754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).