2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid

C22H17NO5S2 — CID 71714796

IUPAC2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1ccccc1NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H17NO5S2/c24-22(25)17-9-3-1-8-16(17)14-29-20-12-6-4-10-18(20)23-30(26,27)21-13-15-7-2-5-11-19(15)28-21/h1-13,23H,14H2,(H,24,25)
InChIKeyXIGYCGJPMIQLDJ-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.22
Rot. Bonds7

About 2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid

2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid (PubChem CID 71714796) has the molecular formula C22H17NO5S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid
PubChem CID71714796
Molecular FormulaC22H17NO5S2
Molecular Weight439.51 g/mol
Exact Mass439.05
IUPAC Name2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1ccccc1NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H17NO5S2/c24-22(25)17-9-3-1-8-16(17)14-29-20-12-6-4-10-18(20)23-30(26,27)21-13-15-7-2-5-11-19(15)28-21/h1-13,23H,14H2,(H,24,25)
InChIKeyXIGYCGJPMIQLDJ-UHFFFAOYSA-N
XLogP5.22
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid
CID 71714807
2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid
CID 71714818
N-[2-[(dimethylamino)methyl]phenyl]-1-benzofuran-2-sulfonamide
CID 154864109
3-(1-benzofuran-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 154782457
[4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide
CID 161491040
N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 122448292
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 86667125
2-(1-benzofuran-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 154780512
N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 71714815
N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 57377888
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-ethoxybenzoic acid
CID 57382885
N-(5-fluoro-2-hydroxyphenyl)-1-benzofuran-2-sulfonamide
CID 86779062

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid (CID 71714796) is 2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid is O=C(O)c1ccccc1CSc1ccccc1NS(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid?
The InChIKey is XIGYCGJPMIQLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S2/c24-22(25)17-9-3-1-8-16(17)14-29-20-12-6-4-10-18(20)23-30(26,27)21-13-15-7-2-5-11-19(15)28-21/h1-13,23H,14H2,(H,24,25).
What are the key properties of 2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid?
2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid has a molecular weight of 439.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 71714796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).