2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid

C22H16ClNO7S2 — CID 71714818

IUPAC2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CS(=O)(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H16ClNO7S2/c23-16-9-10-20(32(27,28)13-15-6-1-3-7-17(15)22(25)26)18(12-16)24-33(29,30)21-11-14-5-2-4-8-19(14)31-21/h1-12,24H,13H2,(H,25,26)
InChIKeyCEWRLCDANYJASA-UHFFFAOYSA-N
MW505.96 g/mol
LogP4.56
Rot. Bonds7

About 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid

2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid (PubChem CID 71714818) has the molecular formula C22H16ClNO7S2 and a molecular weight of 505.96 g/mol. Its IUPAC name is 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid
PubChem CID71714818
Molecular FormulaC22H16ClNO7S2
Molecular Weight505.96 g/mol
Exact Mass505.01
IUPAC Name2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CS(=O)(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H16ClNO7S2/c23-16-9-10-20(32(27,28)13-15-6-1-3-7-17(15)22(25)26)18(12-16)24-33(29,30)21-11-14-5-2-4-8-19(14)31-21/h1-12,24H,13H2,(H,25,26)
InChIKeyCEWRLCDANYJASA-UHFFFAOYSA-N
XLogP4.56
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide
CID 159925690
3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonyl-N,N-dimethylpropanamide
CID 67972691
2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid
CID 71714796
3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid
CID 67970463
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-ethoxybenzoic acid
CID 57382885
2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid
CID 71714807
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 86667125
3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid
CID 71726486
N-[5-chloro-2-(ethylsulfonylamino)phenyl]-1-benzofuran-2-sulfonamide
CID 67970231
ethyl 3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylpyridine-4-carboxylate
CID 118579993
N-[5-chloro-2-[(2-methylsulfonylphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970119
N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-1,3-benzodioxole-5-sulfonamide
CID 57383188

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid?
The IUPAC name of 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid (CID 71714818) is 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid.
What is the SMILES notation for 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid?
The canonical SMILES for 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid is O=C(O)c1ccccc1CS(=O)(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid?
The InChIKey is CEWRLCDANYJASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO7S2/c23-16-9-10-20(32(27,28)13-15-6-1-3-7-17(15)22(25)26)18(12-16)24-33(29,30)21-11-14-5-2-4-8-19(14)31-21/h1-12,24H,13H2,(H,25,26).
What are the key properties of 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid?
2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid has a molecular weight of 505.96 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 71714818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).