ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate

C19H23NO4S2 — CID 45232505

IUPACethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)c2ccsc2)C1
InChIInChI=1S/C19H23NO4S2/c1-2-24-18(21)19(13-16-7-4-3-5-8-16)10-6-11-20(15-19)26(22,23)17-9-12-25-14-17/h3-5,7-9,12,14H,2,6,10-11,13,15H2,1H3
InChIKeyMZWQTQSMAODEDW-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.32
Rot. Bonds6

About ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate

ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate (PubChem CID 45232505) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate
PubChem CID45232505
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC Nameethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)c2ccsc2)C1
InChIInChI=1S/C19H23NO4S2/c1-2-24-18(21)19(13-16-7-4-3-5-8-16)10-6-11-20(15-19)26(22,23)17-9-12-25-14-17/h3-5,7-9,12,14H,2,6,10-11,13,15H2,1H3
InChIKeyMZWQTQSMAODEDW-UHFFFAOYSA-N
XLogP3.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate
CID 45243516
ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 45214940
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 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 3-benzyl-1-(pyrazolidine-4-carbonyl)piperidine-3-carboxylate
CID 74324679
ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 45180150
ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate
CID 10623867
ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 26411375
ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 45200747

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate (CID 45232505) is ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)c2ccsc2)C1.
What is the InChIKey of ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate?
The InChIKey is MZWQTQSMAODEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-2-24-18(21)19(13-16-7-4-3-5-8-16)10-6-11-20(15-19)26(22,23)17-9-12-25-14-17/h3-5,7-9,12,14H,2,6,10-11,13,15H2,1H3.
What are the key properties of ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate?
ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 45232505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).