ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate

C20H24N2O6S2 — CID 55667340

IUPACethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3SC)CC2)o1
InChIInChI=1S/C20H24N2O6S2/c1-3-27-20(24)16-8-9-18(28-16)30(25,26)22-12-10-14(11-13-22)19(23)21-15-6-4-5-7-17(15)29-2/h4-9,14H,3,10-13H2,1-2H3,(H,21,23)
InChIKeyHQWJJOYUBRNPOA-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.22
Rot. Bonds7

About ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55667340) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55667340
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC Nameethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3SC)CC2)o1
InChIInChI=1S/C20H24N2O6S2/c1-3-27-20(24)16-8-9-18(28-16)30(25,26)22-12-10-14(11-13-22)19(23)21-15-6-4-5-7-17(15)29-2/h4-9,14H,3,10-13H2,1-2H3,(H,21,23)
InChIKeyHQWJJOYUBRNPOA-UHFFFAOYSA-N
XLogP3.22
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55668655
ethyl 5-[4-[[2-(2-amino-2-oxoethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55672503
ethyl 5-[4-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 47045209
ethyl 5-[4-[(4-ethylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650662
ethyl 5-[4-[(5-bromo-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55756486
ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55671086
ethyl 5-[4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650324
ethyl 5-[4-[(6-piperidin-1-yl-3-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55651934
ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 47029743
ethyl 5-[4-[(1-methoxycarbonyl-4-methylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55808924
ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55992721
ethyl 5-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55652041

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate (CID 55667340) is ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3SC)CC2)o1.
What is the InChIKey of ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is HQWJJOYUBRNPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-3-27-20(24)16-8-9-18(28-16)30(25,26)22-12-10-14(11-13-22)19(23)21-15-6-4-5-7-17(15)29-2/h4-9,14H,3,10-13H2,1-2H3,(H,21,23).
What are the key properties of ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55667340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).