ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate

C22H28N2O6S — CID 46443403

IUPACethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)c3ccc(C)o3)CC2)cc1
InChIInChI=1S/C22H28N2O6S/c1-4-29-22(26)18-6-8-19(9-7-18)31(27,28)24-13-11-17(12-14-24)21(25)23-16(3)20-10-5-15(2)30-20/h5-10,16-17H,4,11-14H2,1-3H3,(H,23,25)
InChIKeyTUQLWLPWEBHLRA-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.04
Rot. Bonds7

About ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate

ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 46443403) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID46443403
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Nameethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)c3ccc(C)o3)CC2)cc1
InChIInChI=1S/C22H28N2O6S/c1-4-29-22(26)18-6-8-19(9-7-18)31(27,28)24-13-11-17(12-14-24)21(25)23-16(3)20-10-5-15(2)30-20/h5-10,16-17H,4,11-14H2,1-3H3,(H,23,25)
InChIKeyTUQLWLPWEBHLRA-UHFFFAOYSA-N
XLogP3.04
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

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1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
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CID 18082324
ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate
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N-[1-(4-bromophenyl)ethyl]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 46443403) is ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)c3ccc(C)o3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is TUQLWLPWEBHLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-4-29-22(26)18-6-8-19(9-7-18)31(27,28)24-13-11-17(12-14-24)21(25)23-16(3)20-10-5-15(2)30-20/h5-10,16-17H,4,11-14H2,1-3H3,(H,23,25).
What are the key properties of ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 448.54 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 46443403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).