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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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).