3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid

C22H16ClNO6S — CID 71726486

IUPAC3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C22H16ClNO6S/c23-17-8-9-20(29-13-14-4-3-6-16(10-14)22(25)26)18(12-17)24-31(27,28)21-11-15-5-1-2-7-19(15)30-21/h1-12,24H,13H2,(H,25,26)
InChIKeyKWEPPSLXFACZDQ-UHFFFAOYSA-N
MW457.89 g/mol
LogP5.16
Rot. Bonds7

About 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid

3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid (PubChem CID 71726486) has the molecular formula C22H16ClNO6S and a molecular weight of 457.89 g/mol. Its IUPAC name is 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid
PubChem CID71726486
Molecular FormulaC22H16ClNO6S
Molecular Weight457.89 g/mol
Exact Mass457.04
IUPAC Name3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C22H16ClNO6S/c23-17-8-9-20(29-13-14-4-3-6-16(10-14)22(25)26)18(12-17)24-31(27,28)21-11-15-5-1-2-7-19(15)30-21/h1-12,24H,13H2,(H,25,26)
InChIKeyKWEPPSLXFACZDQ-UHFFFAOYSA-N
XLogP5.16
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.89
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid with MolForge

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Related Compounds

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-chlorophenyl]sulfonylmethyl]benzoic acid
CID 71714818
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 86667125
N-[5-chloro-2-(ethylsulfonylamino)phenyl]-1-benzofuran-2-sulfonamide
CID 67970231
N-[5-chloro-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970240
3-[(5-chloro-2-phenoxyphenyl)sulfamoyl]benzoic acid
CID 45464935
N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide
CID 159925690
N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 71714815
3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid
CID 1283283
4-[[2-[(4-acetamidophenyl)sulfonylamino]-4-chlorophenoxy]methyl]benzoic acid
CID 177311375
N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 57377888

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid (CID 71726486) is 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid?
The InChIKey is KWEPPSLXFACZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO6S/c23-17-8-9-20(29-13-14-4-3-6-16(10-14)22(25)26)18(12-17)24-31(27,28)21-11-15-5-1-2-7-19(15)30-21/h1-12,24H,13H2,(H,25,26).
What are the key properties of 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid?
3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid has a molecular weight of 457.89 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 71726486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).