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

C22H24ClN3O6S — CID 161114563

IUPACethyl 6-[[5-chloro-2-(4-methoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cc(Cl)cnc3N3CCC(OC)CC3)cc2o1
InChIInChI=1S/C22H24ClN3O6S/c1-3-31-22(27)20-10-14-4-5-17(12-19(14)32-20)33(28,29)25-18-11-15(23)13-24-21(18)26-8-6-16(30-2)7-9-26/h4-5,10-13,16,25H,3,6-9H2,1-2H3
InChIKeyUKDIPMYHMMQOLY-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.07
Rot. Bonds7

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

ethyl 6-[[5-chloro-2-(4-methoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate (PubChem CID 161114563) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is ethyl 6-[[5-chloro-2-(4-methoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[5-chloro-2-(4-methoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate
PubChem CID161114563
Molecular FormulaC22H24ClN3O6S
Molecular Weight493.97 g/mol
Exact Mass493.11
IUPAC Nameethyl 6-[[5-chloro-2-(4-methoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cc(Cl)cnc3N3CCC(OC)CC3)cc2o1
InChIInChI=1S/C22H24ClN3O6S/c1-3-31-22(27)20-10-14-4-5-17(12-19(14)32-20)33(28,29)25-18-11-15(23)13-24-21(18)26-8-6-16(30-2)7-9-26/h4-5,10-13,16,25H,3,6-9H2,1-2H3
InChIKeyUKDIPMYHMMQOLY-UHFFFAOYSA-N
XLogP4.07
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.07
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-methoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 6-[[5-chloro-2-(4-methoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate (CID 161114563) is ethyl 6-[[5-chloro-2-(4-methoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 6-[[5-chloro-2-(4-methoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 6-[[5-chloro-2-(4-methoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cc(Cl)cnc3N3CCC(OC)CC3)cc2o1.
What is the InChIKey of ethyl 6-[[5-chloro-2-(4-methoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The InChIKey is UKDIPMYHMMQOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c1-3-31-22(27)20-10-14-4-5-17(12-19(14)32-20)33(28,29)25-18-11-15(23)13-24-21(18)26-8-6-16(30-2)7-9-26/h4-5,10-13,16,25H,3,6-9H2,1-2H3.
What are the key properties of ethyl 6-[[5-chloro-2-(4-methoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
ethyl 6-[[5-chloro-2-(4-methoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate has a molecular weight of 493.97 g/mol, XLogP of 4.07, 7 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-methoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 161114563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).