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

C22H17ClN2O7S2 — CID 118579993

IUPACethyl 3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccncc1S(=O)(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H17ClN2O7S2/c1-2-31-22(26)16-9-10-24-13-20(16)33(27,28)19-8-7-15(23)12-17(19)25-34(29,30)21-11-14-5-3-4-6-18(14)32-21/h3-13,25H,2H2,1H3
InChIKeyACGLGXNAOAXJTJ-UHFFFAOYSA-N
MW520.97 g/mol
LogP4.29
Rot. Bonds7

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

ethyl 3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylpyridine-4-carboxylate (PubChem CID 118579993) has the molecular formula C22H17ClN2O7S2 and a molecular weight of 520.97 g/mol. Its IUPAC name is ethyl 3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylpyridine-4-carboxylate
PubChem CID118579993
Molecular FormulaC22H17ClN2O7S2
Molecular Weight520.97 g/mol
Exact Mass520.02
IUPAC Nameethyl 3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccncc1S(=O)(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H17ClN2O7S2/c1-2-31-22(26)16-9-10-24-13-20(16)33(27,28)19-8-7-15(23)12-17(19)25-34(29,30)21-11-14-5-3-4-6-18(14)32-21/h3-13,25H,2H2,1H3
InChIKeyACGLGXNAOAXJTJ-UHFFFAOYSA-N
XLogP4.29
TPSA132.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.97
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonyl-N,N-dimethylpropanamide
CID 67972691
2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid
CID 71714818
N-[5-chloro-2-(ethylsulfonylamino)phenyl]-1-benzofuran-2-sulfonamide
CID 67970231
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-ethoxybenzoic acid
CID 57382885
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 86667125
N-[5-chloro-2-[(4-pyridin-3-yloxyphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970598
ethyl 2-(1-benzofuran-2-ylsulfonylamino)-1,3-thiazole-4-carboxylate
CID 87157744
N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide
CID 159925690
N-[5-chloro-2-[(2-methylsulfonylphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970119
N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane
CID 160935343
methyl 5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]thiophene-2-carboxylate
CID 57383229
N-[5-chloro-2-[(4-phenoxyphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970160

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylpyridine-4-carboxylate?
The IUPAC name of ethyl 3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylpyridine-4-carboxylate (CID 118579993) is ethyl 3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylpyridine-4-carboxylate?
The canonical SMILES for ethyl 3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylpyridine-4-carboxylate is CCOC(=O)c1ccncc1S(=O)(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of ethyl 3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylpyridine-4-carboxylate?
The InChIKey is ACGLGXNAOAXJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O7S2/c1-2-31-22(26)16-9-10-24-13-20(16)33(27,28)19-8-7-15(23)12-17(19)25-34(29,30)21-11-14-5-3-4-6-18(14)32-21/h3-13,25H,2H2,1H3.
What are the key properties of ethyl 3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylpyridine-4-carboxylate?
ethyl 3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylpyridine-4-carboxylate has a molecular weight of 520.97 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 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]sulfonylpyridine-4-carboxylate is sourced from PubChem (CID 118579993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).