[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate

C25H29N3O6S — CID 55426147

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H29N3O6S/c29-23(19-10-12-22(13-11-19)35(32,33)28-15-4-5-16-28)18-34-24(30)20-7-6-14-27(17-20)25(31)26-21-8-2-1-3-9-21/h1-3,8-13,20H,4-7,14-18H2,(H,26,31)
InChIKeyWWFMTBAZGGEEDT-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.14
Rot. Bonds7

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate (PubChem CID 55426147) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
PubChem CID55426147
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H29N3O6S/c29-23(19-10-12-22(13-11-19)35(32,33)28-15-4-5-16-28)18-34-24(30)20-7-6-14-27(17-20)25(31)26-21-8-2-1-3-9-21/h1-3,8-13,20H,4-7,14-18H2,(H,26,31)
InChIKeyWWFMTBAZGGEEDT-UHFFFAOYSA-N
XLogP3.14
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426124
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427695
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426324
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426064
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55404012
N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carboxamide
CID 6460433
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 95591572
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 95351124
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836463
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
(3-carbamoylphenyl)methyl 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55634436

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate (CID 55426147) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate is O=C(COC(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
The InChIKey is WWFMTBAZGGEEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c29-23(19-10-12-22(13-11-19)35(32,33)28-15-4-5-16-28)18-34-24(30)20-7-6-14-27(17-20)25(31)26-21-8-2-1-3-9-21/h1-3,8-13,20H,4-7,14-18H2,(H,26,31).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate is sourced from PubChem (CID 55426147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).