3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid

C21H14Cl2N2O7S2 — CID 67970463

IUPAC3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H14Cl2N2O7S2/c22-14-6-8-16(24-33(28,29)19-9-13(21(26)27)5-7-15(19)23)17(11-14)25-34(30,31)20-10-12-3-1-2-4-18(12)32-20/h1-11,24-25H,(H,26,27)
InChIKeyJSIAOLPINTXYDZ-UHFFFAOYSA-N
MW541.39 g/mol
LogP5.04
Rot. Bonds7

About 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid

3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid (PubChem CID 67970463) has the molecular formula C21H14Cl2N2O7S2 and a molecular weight of 541.39 g/mol. Its IUPAC name is 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid
PubChem CID67970463
Molecular FormulaC21H14Cl2N2O7S2
Molecular Weight541.39 g/mol
Exact Mass539.96
IUPAC Name3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H14Cl2N2O7S2/c22-14-6-8-16(24-33(28,29)19-9-13(21(26)27)5-7-15(19)23)17(11-14)25-34(30,31)20-10-12-3-1-2-4-18(12)32-20/h1-11,24-25H,(H,26,27)
InChIKeyJSIAOLPINTXYDZ-UHFFFAOYSA-N
XLogP5.04
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.39
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-2-[(2-methylsulfonylphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970119
N-[5-chloro-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970240
N-[5-chloro-2-(ethylsulfonylamino)phenyl]-1-benzofuran-2-sulfonamide
CID 67970231
N-[5-chloro-2-[(3,4-difluorophenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970329
2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid
CID 71714818
N-[5-chloro-2-[(4-phenoxyphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970160
3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenoxy]methyl]benzoic acid
CID 71726486
methyl 5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]thiophene-2-carboxylate
CID 57383229
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-ethoxybenzoic acid
CID 57382885
[5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate
CID 88544142
N-[5-chloro-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67969892
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 86667125

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid (CID 67970463) is 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid?
The InChIKey is JSIAOLPINTXYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O7S2/c22-14-6-8-16(24-33(28,29)19-9-13(21(26)27)5-7-15(19)23)17(11-14)25-34(30,31)20-10-12-3-1-2-4-18(12)32-20/h1-11,24-25H,(H,26,27).
What are the key properties of 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid?
3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid has a molecular weight of 541.39 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid is sourced from PubChem (CID 67970463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).