ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate

C21H25NO4S — CID 10452813

IUPACethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H25NO4S/c1-3-26-20(23)21(18-7-5-4-6-8-18)13-15-22(16-14-21)27(24,25)19-11-9-17(2)10-12-19/h4-12H,3,13-16H2,1-2H3
InChIKeyDLMIXKIRUDXSFI-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.28
Rot. Bonds5

About ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate

ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate (PubChem CID 10452813) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
PubChem CID10452813
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H25NO4S/c1-3-26-20(23)21(18-7-5-4-6-8-18)13-15-22(16-14-21)27(24,25)19-11-9-17(2)10-12-19/h4-12H,3,13-16H2,1-2H3
InChIKeyDLMIXKIRUDXSFI-UHFFFAOYSA-N
XLogP3.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-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

CID 98738
CID 98738
CID 2555963
CID 2555963
CID 3029031
CID 3029031
CID 9909789
CID 9909789
CID 18956195
CID 18956195
CID 2564287
CID 2564287
CID 593546
CID 593546
CID 1254423
CID 1254423
CID 2389227
CID 2389227
CID 2355596
CID 2355596
CID 16187956
CID 16187956
CID 229831
CID 229831

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate (CID 10452813) is ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is DLMIXKIRUDXSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-3-26-20(23)21(18-7-5-4-6-8-18)13-15-22(16-14-21)27(24,25)19-11-9-17(2)10-12-19/h4-12H,3,13-16H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 10452813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).