benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate

C26H25NO5SSe — CID 15468830

IUPACbenzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC([Se]c3ccccc3)(C(=O)OCc3ccccc3)C2=O)cc1
InChIInChI=1S/C26H25NO5SSe/c1-20-13-15-22(16-14-20)33(30,31)27-18-8-17-26(24(27)28,34-23-11-6-3-7-12-23)25(29)32-19-21-9-4-2-5-10-21/h2-7,9-16H,8,17-19H2,1H3
InChIKeyDUNJPOQGSCAQOU-UHFFFAOYSA-N
MW542.52 g/mol
LogP3.24
Rot. Bonds7

About benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate

benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate (PubChem CID 15468830) has the molecular formula C26H25NO5SSe and a molecular weight of 542.52 g/mol. Its IUPAC name is benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate
PubChem CID15468830
Molecular FormulaC26H25NO5SSe
Molecular Weight542.52 g/mol
Exact Mass543.06
IUPAC Namebenzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC([Se]c3ccccc3)(C(=O)OCc3ccccc3)C2=O)cc1
InChIInChI=1S/C26H25NO5SSe/c1-20-13-15-22(16-14-20)33(30,31)27-18-8-17-26(24(27)28,34-23-11-6-3-7-12-23)25(29)32-19-21-9-4-2-5-10-21/h2-7,9-16H,8,17-19H2,1H3
InChIKeyDUNJPOQGSCAQOU-UHFFFAOYSA-N
XLogP3.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-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

dibenzyl (5R)-1-(2,4-dimethylphenyl)sulfonyl-5-fluoropiperidine-3,3-dicarboxylate
CID 176439055
Allyl 3-methyl-2-oxo-1-tosylpiperidine-3-carboxylate
CID 53495103
Benzyl 3-(1-tosylpiperidin-4-yl)propanoate
CID 166448326
benzyl 2-((3R,4aS,8aS)-1-oxo-2-tosyldecahydroisoquinolin-3-yl)acetate
CID 177823735
(2-Fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659301
(4-Fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659326
(3-Fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659353
(4-Methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659409
(3-Methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427945
(2,3-Difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55444411
Benzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 11079546
benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 11134188

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate?
The IUPAC name of benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate (CID 15468830) is benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate.
What is the SMILES notation for benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate?
The canonical SMILES for benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate is Cc1ccc(S(=O)(=O)N2CCCC([Se]c3ccccc3)(C(=O)OCc3ccccc3)C2=O)cc1.
What is the InChIKey of benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate?
The InChIKey is DUNJPOQGSCAQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5SSe/c1-20-13-15-22(16-14-20)33(30,31)27-18-8-17-26(24(27)28,34-23-11-6-3-7-12-23)25(29)32-19-21-9-4-2-5-10-21/h2-7,9-16H,8,17-19H2,1H3.
What are the key properties of benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate?
benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate has a molecular weight of 542.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate is sourced from PubChem (CID 15468830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).