[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

C22H25ClN2O5S2 — CID 55510457

IUPAC[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(OCC(=O)N1CCCC1c1cccs1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H25ClN2O5S2/c23-17-7-9-18(10-8-17)32(28,29)24-11-1-4-16(14-24)22(27)30-15-21(26)25-12-2-5-19(25)20-6-3-13-31-20/h3,6-10,13,16,19H,1-2,4-5,11-12,14-15H2
InChIKeyBQJWASZLSDHZSK-UHFFFAOYSA-N
MW497.04 g/mol
LogP3.71
Rot. Bonds6

About [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 55510457) has the molecular formula C22H25ClN2O5S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID55510457
Molecular FormulaC22H25ClN2O5S2
Molecular Weight497.04 g/mol
Exact Mass496.09
IUPAC Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(OCC(=O)N1CCCC1c1cccs1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H25ClN2O5S2/c23-17-7-9-18(10-8-17)32(28,29)24-11-1-4-16(14-24)22(27)30-15-21(26)25-12-2-5-19(25)20-6-3-13-31-20/h3,6-10,13,16,19H,1-2,4-5,11-12,14-15H2
InChIKeyBQJWASZLSDHZSK-UHFFFAOYSA-N
XLogP3.71
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-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-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-(2-chlorophenoxy)acetate
CID 55371401
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427695
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 55510779
[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512228
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512177
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
2-(2-aminophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 61027407

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (CID 55510457) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is O=C(OCC(=O)N1CCCC1c1cccs1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is BQJWASZLSDHZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S2/c23-17-7-9-18(10-8-17)32(28,29)24-11-1-4-16(14-24)22(27)30-15-21(26)25-12-2-5-19(25)20-6-3-13-31-20/h3,6-10,13,16,19H,1-2,4-5,11-12,14-15H2.
What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 497.04 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55510457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).