2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid

C22H16FNO5S2 — CID 71714807

IUPAC2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1ccc(F)cc1NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H16FNO5S2/c23-16-9-10-20(30-13-15-6-1-3-7-17(15)22(25)26)18(12-16)24-31(27,28)21-11-14-5-2-4-8-19(14)29-21/h1-12,24H,13H2,(H,25,26)
InChIKeyVKXMNCQZAQBPLT-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.36
Rot. Bonds7

About 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid

2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid (PubChem CID 71714807) has the molecular formula C22H16FNO5S2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid
PubChem CID71714807
Molecular FormulaC22H16FNO5S2
Molecular Weight457.50 g/mol
Exact Mass457.05
IUPAC Name2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1ccc(F)cc1NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H16FNO5S2/c23-16-9-10-20(30-13-15-6-1-3-7-17(15)22(25)26)18(12-16)24-31(27,28)21-11-14-5-2-4-8-19(14)29-21/h1-12,24H,13H2,(H,25,26)
InChIKeyVKXMNCQZAQBPLT-UHFFFAOYSA-N
XLogP5.36
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid
CID 71714796
N-(5-fluoro-2-hydroxyphenyl)-1-benzofuran-2-sulfonamide
CID 86779062
2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid
CID 71714818
[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-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 71714815
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 86667125
N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 57377888
N-(5-fluoro-2-phenylsulfanyl-3-pyridinyl)-1-benzofuran-2-sulfonamide
CID 71726722
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide
CID 130412255
N-[2-[(dimethylamino)methyl]phenyl]-1-benzofuran-2-sulfonamide
CID 154864109
N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 88536903

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid (CID 71714807) is 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid is O=C(O)c1ccccc1CSc1ccc(F)cc1NS(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid?
The InChIKey is VKXMNCQZAQBPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO5S2/c23-16-9-10-20(30-13-15-6-1-3-7-17(15)22(25)26)18(12-16)24-31(27,28)21-11-14-5-2-4-8-19(14)29-21/h1-12,24H,13H2,(H,25,26).
What are the key properties of 2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid?
2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid has a molecular weight of 457.50 g/mol, XLogP of 5.36, 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)-4-fluorophenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 71714807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).