ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate

C21H21F2N3O5S — CID 155242455

IUPACethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cccnc3N3CCC(F)(F)CC3)cc2o1
InChIInChI=1S/C21H21F2N3O5S/c1-2-30-20(27)18-12-14-5-6-15(13-17(14)31-18)32(28,29)25-16-4-3-9-24-19(16)26-10-7-21(22,23)8-11-26/h3-6,9,12-13,25H,2,7-8,10-11H2,1H3
InChIKeyXBEVROTUWIRDOB-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.04
Rot. Bonds6

About ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate

ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate (PubChem CID 155242455) has the molecular formula C21H21F2N3O5S and a molecular weight of 465.48 g/mol. Its IUPAC name is ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate
PubChem CID155242455
Molecular FormulaC21H21F2N3O5S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Nameethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cccnc3N3CCC(F)(F)CC3)cc2o1
InChIInChI=1S/C21H21F2N3O5S/c1-2-30-20(27)18-12-14-5-6-15(13-17(14)31-18)32(28,29)25-16-4-3-9-24-19(16)26-10-7-21(22,23)8-11-26/h3-6,9,12-13,25H,2,7-8,10-11H2,1H3
InChIKeyXBEVROTUWIRDOB-UHFFFAOYSA-N
XLogP4.04
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-N-hydroxy-1-benzofuran-2-carboxamide
CID 155233704
ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 155233690
6-[[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]sulfamoyl]-N-hydroxy-1-benzofuran-2-carboxamide
CID 155233706
N-hydroxy-6-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxamide
CID 155233680
6-[[4-(4-ethoxypiperidin-1-yl)-1,2,5-oxadiazol-3-yl]sulfamoyl]-N-hydroxy-1-benzofuran-2-carboxamide
CID 155242387
6-[[5-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-pyridinyl]sulfamoyl]-N-hydroxy-1-benzofuran-2-carboxamide
CID 155242672
ethyl 8-[(4-hydroxyphenyl)sulfonylamino]-4-oxochromene-2-carboxylate
CID 139832919
1-[3-[(4-fluoro-3-methylphenyl)sulfonylamino]-2-pyridinyl]-N-propylpiperidine-3-carboxamide
CID 50842371
N-hydroxy-6-[(2-piperidin-4-yloxy-3-pyridinyl)sulfamoyl]-1-benzofuran-2-carboxamide
CID 155242385
3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid
CID 155233708
ethyl 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
CID 13365786
ethyl 2-(4,4-difluoroazepan-1-yl)-1,7-naphthyridine-3-carboxylate
CID 169263973

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate (CID 155242455) is ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cccnc3N3CCC(F)(F)CC3)cc2o1.
What is the InChIKey of ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The InChIKey is XBEVROTUWIRDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O5S/c1-2-30-20(27)18-12-14-5-6-15(13-17(14)31-18)32(28,29)25-16-4-3-9-24-19(16)26-10-7-21(22,23)8-11-26/h3-6,9,12-13,25H,2,7-8,10-11H2,1H3.
What are the key properties of ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 155242455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).