ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate

C23H26ClN3O6S — CID 155242527

IUPACethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cc(Cl)cnc3N3CCC(OCC)CC3)cc2o1
InChIInChI=1S/C23H26ClN3O6S/c1-3-31-17-7-9-27(10-8-17)22-19(12-16(24)14-25-22)26-34(29,30)18-6-5-15-11-21(23(28)32-4-2)33-20(15)13-18/h5-6,11-14,17,26H,3-4,7-10H2,1-2H3
InChIKeyFDCFWXARSGTULW-UHFFFAOYSA-N
MW508.00 g/mol
LogP4.46
Rot. Bonds8

About ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate

ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate (PubChem CID 155242527) has the molecular formula C23H26ClN3O6S and a molecular weight of 508.00 g/mol. Its IUPAC name is ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate
PubChem CID155242527
Molecular FormulaC23H26ClN3O6S
Molecular Weight508.00 g/mol
Exact Mass507.12
IUPAC Nameethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cc(Cl)cnc3N3CCC(OCC)CC3)cc2o1
InChIInChI=1S/C23H26ClN3O6S/c1-3-31-17-7-9-27(10-8-17)22-19(12-16(24)14-25-22)26-34(29,30)18-6-5-15-11-21(23(28)32-4-2)33-20(15)13-18/h5-6,11-14,17,26H,3-4,7-10H2,1-2H3
InChIKeyFDCFWXARSGTULW-UHFFFAOYSA-N
XLogP4.46
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate (CID 155242527) is ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cc(Cl)cnc3N3CCC(OCC)CC3)cc2o1.
What is the InChIKey of ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The InChIKey is FDCFWXARSGTULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O6S/c1-3-31-17-7-9-27(10-8-17)22-19(12-16(24)14-25-22)26-34(29,30)18-6-5-15-11-21(23(28)32-4-2)33-20(15)13-18/h5-6,11-14,17,26H,3-4,7-10H2,1-2H3.
What are the key properties of ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate has a molecular weight of 508.00 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 155242527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).