ethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate

C22H18ClN3O7S2 — CID 67970128

IUPACethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccncc1S(=O)(=O)Nc1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H18ClN3O7S2/c1-2-32-22(27)16-9-10-24-13-20(16)34(28,29)25-17-8-7-15(23)12-18(17)26-35(30,31)21-11-14-5-3-4-6-19(14)33-21/h3-13,25-26H,2H2,1H3
InChIKeyJCFZRMZZMHJOIZ-UHFFFAOYSA-N
MW535.99 g/mol
LogP4.26
Rot. Bonds8

About ethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate

ethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate (PubChem CID 67970128) has the molecular formula C22H18ClN3O7S2 and a molecular weight of 535.99 g/mol. Its IUPAC name is ethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate
PubChem CID67970128
Molecular FormulaC22H18ClN3O7S2
Molecular Weight535.99 g/mol
Exact Mass535.03
IUPAC Nameethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccncc1S(=O)(=O)Nc1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H18ClN3O7S2/c1-2-32-22(27)16-9-10-24-13-20(16)34(28,29)25-17-8-7-15(23)12-18(17)26-35(30,31)21-11-14-5-3-4-6-19(14)33-21/h3-13,25-26H,2H2,1H3
InChIKeyJCFZRMZZMHJOIZ-UHFFFAOYSA-N
XLogP4.26
TPSA144.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.99
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate (CID 67970128) is ethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate is CCOC(=O)c1ccncc1S(=O)(=O)Nc1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of ethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate?
The InChIKey is JCFZRMZZMHJOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O7S2/c1-2-32-22(27)16-9-10-24-13-20(16)34(28,29)25-17-8-7-15(23)12-18(17)26-35(30,31)21-11-14-5-3-4-6-19(14)33-21/h3-13,25-26H,2H2,1H3.
What are the key properties of ethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate?
ethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate has a molecular weight of 535.99 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]pyridine-4-carboxylate is sourced from PubChem (CID 67970128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).