ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate

C23H28N2O8S — CID 55992721

IUPACethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(CC(=O)OC)Cc3ccccc3)CC2)o1
InChIInChI=1S/C23H28N2O8S/c1-3-32-23(28)19-9-10-21(33-19)34(29,30)25-13-11-18(12-14-25)22(27)24(16-20(26)31-2)15-17-7-5-4-6-8-17/h4-10,18H,3,11-16H2,1-2H3
InChIKeyLAYQFTHOZLNYLD-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.06
Rot. Bonds9

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

ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55992721) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55992721
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Nameethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(CC(=O)OC)Cc3ccccc3)CC2)o1
InChIInChI=1S/C23H28N2O8S/c1-3-32-23(28)19-9-10-21(33-19)34(29,30)25-13-11-18(12-14-25)22(27)24(16-20(26)31-2)15-17-7-5-4-6-8-17/h4-10,18H,3,11-16H2,1-2H3
InChIKeyLAYQFTHOZLNYLD-UHFFFAOYSA-N
XLogP2.06
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55763694
ethyl 5-[4-[[2-(2-amino-2-oxoethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55672503
methyl 2-[(4-chlorophenyl)methyl-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]acetate
CID 55802951
ethyl 5-[4-[(4-ethylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650662
ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55667340
ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 47029743
ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55668655
ethyl 5-[4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650324
ethyl 5-[4-[(1-methoxycarbonyl-4-methylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55808924
1-(benzenesulfonyl)-N-benzyl-N-ethylpiperidine-4-carboxamide
CID 26415263
methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate
CID 55513989
ethyl 5-[4-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 47045209

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate (CID 55992721) is ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(CC(=O)OC)Cc3ccccc3)CC2)o1.
What is the InChIKey of ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is LAYQFTHOZLNYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-3-32-23(28)19-9-10-21(33-19)34(29,30)25-13-11-18(12-14-25)22(27)24(16-20(26)31-2)15-17-7-5-4-6-8-17/h4-10,18H,3,11-16H2,1-2H3.
What are the key properties of ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 2.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55992721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).