ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate

C23H29NO6S — CID 45214940

IUPACethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C23H29NO6S/c1-4-30-22(25)23(16-18-9-6-5-7-10-18)13-8-14-24(17-23)31(26,27)19-11-12-20(28-2)21(15-19)29-3/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3
InChIKeyAONYOLXNGZFVRS-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.28
Rot. Bonds8

About ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate

ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 45214940) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID45214940
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Nameethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C23H29NO6S/c1-4-30-22(25)23(16-18-9-6-5-7-10-18)13-8-14-24(17-23)31(26,27)19-11-12-20(28-2)21(15-19)29-3/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3
InChIKeyAONYOLXNGZFVRS-UHFFFAOYSA-N
XLogP3.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)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

ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate
CID 45232505
ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate
CID 45243516
ethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 25291743
ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 26396397
ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate
CID 26401018
ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 45201961
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxamide
CID 52999250
N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490719
ethyl 3-benzyl-1-(pyrazolidine-4-carbonyl)piperidine-3-carboxylate
CID 74324679
ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 45180150
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate (CID 45214940) is ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is AONYOLXNGZFVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-4-30-22(25)23(16-18-9-6-5-7-10-18)13-8-14-24(17-23)31(26,27)19-11-12-20(28-2)21(15-19)29-3/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3.
What are the key properties of ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate?
ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 45214940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).