ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate

C20H25NO5S2 — CID 45243516

IUPACethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(OC)c2)CCCN(S(=O)(=O)c2ccsc2)C1
InChIInChI=1S/C20H25NO5S2/c1-3-26-19(22)20(13-16-6-4-7-17(12-16)25-2)9-5-10-21(15-20)28(23,24)18-8-11-27-14-18/h4,6-8,11-12,14H,3,5,9-10,13,15H2,1-2H3
InChIKeyTZECKJYIQBDHQZ-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.33
Rot. Bonds7

About ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate

ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate (PubChem CID 45243516) has the molecular formula C20H25NO5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate
PubChem CID45243516
Molecular FormulaC20H25NO5S2
Molecular Weight423.56 g/mol
Exact Mass423.12
IUPAC Nameethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(OC)c2)CCCN(S(=O)(=O)c2ccsc2)C1
InChIInChI=1S/C20H25NO5S2/c1-3-26-19(22)20(13-16-6-4-7-17(12-16)25-2)9-5-10-21(15-20)28(23,24)18-8-11-27-14-18/h4,6-8,11-12,14H,3,5,9-10,13,15H2,1-2H3
InChIKeyTZECKJYIQBDHQZ-UHFFFAOYSA-N
XLogP3.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate
CID 45232505
ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 45214940
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 42395681
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25371387
ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 42095434
ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 45201961
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 42345116
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate
CID 25371111
ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
CID 45180380
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 42217106
ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 25279953
ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 45181438

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate (CID 45243516) is ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(S(=O)(=O)c2ccsc2)C1.
What is the InChIKey of ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate?
The InChIKey is TZECKJYIQBDHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S2/c1-3-26-19(22)20(13-16-6-4-7-17(12-16)25-2)9-5-10-21(15-20)28(23,24)18-8-11-27-14-18/h4,6-8,11-12,14H,3,5,9-10,13,15H2,1-2H3.
What are the key properties of ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate?
ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 45243516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).