ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate

C14H21NO4S2 — CID 115282486

IUPACethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(CC)s1
InChIInChI=1S/C14H21NO4S2/c1-3-11-8-9-13(20-11)21(17,18)15-10-6-5-7-12(15)14(16)19-4-2/h8-9,12H,3-7,10H2,1-2H3
InChIKeyXTLNPNRIRUYAFW-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.42
Rot. Bonds5

About ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate

ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate (PubChem CID 115282486) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate
PubChem CID115282486
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Nameethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(CC)s1
InChIInChI=1S/C14H21NO4S2/c1-3-11-8-9-13(20-11)21(17,18)15-10-6-5-7-12(15)14(16)19-4-2/h8-9,12H,3-7,10H2,1-2H3
InChIKeyXTLNPNRIRUYAFW-UHFFFAOYSA-N
XLogP2.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate (CID 115282486) is ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate is CCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(CC)s1.
What is the InChIKey of ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate?
The InChIKey is XTLNPNRIRUYAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-3-11-8-9-13(20-11)21(17,18)15-10-6-5-7-12(15)14(16)19-4-2/h8-9,12H,3-7,10H2,1-2H3.
What are the key properties of ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate?
ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 115282486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).