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

C24H28ClN3O6S — CID 155242392

IUPACethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cc(S(=O)(=O)Nc3cc(Cl)cnc3N3CCC(OCC)CC3)ccc2c1C
InChIInChI=1S/C24H28ClN3O6S/c1-4-32-17-8-10-28(11-9-17)23-20(12-16(25)14-26-23)27-35(30,31)18-6-7-19-15(3)22(24(29)33-5-2)34-21(19)13-18/h6-7,12-14,17,27H,4-5,8-11H2,1-3H3
InChIKeyHUJOFSBFHPQMGK-UHFFFAOYSA-N
MW522.02 g/mol
LogP4.77
Rot. Bonds8

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

ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 155242392) has the molecular formula C24H28ClN3O6S and a molecular weight of 522.02 g/mol. Its IUPAC name is ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID155242392
Molecular FormulaC24H28ClN3O6S
Molecular Weight522.02 g/mol
Exact Mass521.14
IUPAC Nameethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cc(S(=O)(=O)Nc3cc(Cl)cnc3N3CCC(OCC)CC3)ccc2c1C
InChIInChI=1S/C24H28ClN3O6S/c1-4-32-17-8-10-28(11-9-17)23-20(12-16(25)14-26-23)27-35(30,31)18-6-7-19-15(3)22(24(29)33-5-2)34-21(19)13-18/h6-7,12-14,17,27H,4-5,8-11H2,1-3H3
InChIKeyHUJOFSBFHPQMGK-UHFFFAOYSA-N
XLogP4.77
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.02
LogP ≤ 54.77
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]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (CID 155242392) is ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2cc(S(=O)(=O)Nc3cc(Cl)cnc3N3CCC(OCC)CC3)ccc2c1C.
What is the InChIKey of ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is HUJOFSBFHPQMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O6S/c1-4-32-17-8-10-28(11-9-17)23-20(12-16(25)14-26-23)27-35(30,31)18-6-7-19-15(3)22(24(29)33-5-2)34-21(19)13-18/h6-7,12-14,17,27H,4-5,8-11H2,1-3H3.
What are the key properties of ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 6-[[5-chloro-2-(4-ethoxypiperidin-1-yl)-3-pyridinyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 522.02 g/mol, XLogP of 4.77, 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]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 155242392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).