3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid

C21H16N2O7S3 — CID 70326777

IUPAC3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C21H16N2O7S3/c24-17-10-9-14(21(25)26)11-19(17)32(27,28)22-15-6-2-3-7-16(15)23-33(29,30)20-12-13-5-1-4-8-18(13)31-20/h1-12,22-24H,(H,25,26)
InChIKeyZGDXIZUCOBAMQZ-UHFFFAOYSA-N
MW504.57 g/mol
LogP3.91
Rot. Bonds7

About 3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid

3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid (PubChem CID 70326777) has the molecular formula C21H16N2O7S3 and a molecular weight of 504.57 g/mol. Its IUPAC name is 3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid
PubChem CID70326777
Molecular FormulaC21H16N2O7S3
Molecular Weight504.57 g/mol
Exact Mass504.01
IUPAC Name3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C21H16N2O7S3/c24-17-10-9-14(21(25)26)11-19(17)32(27,28)22-15-6-2-3-7-16(15)23-33(29,30)20-12-13-5-1-4-8-18(13)31-20/h1-12,22-24H,(H,25,26)
InChIKeyZGDXIZUCOBAMQZ-UHFFFAOYSA-N
XLogP3.91
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1-benzothiophen-2-ylsulfonylamino)-4-bromophenyl]-1-benzothiophene-2-sulfonamide
CID 11505180
2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
CID 70935500
3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-4-hydroxybenzoic acid
CID 107264939
N-[2-(1-benzothiophen-2-ylsulfonylamino)-4-methoxyphenyl]-1-benzothiophene-2-sulfonamide
CID 11577357
3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
CID 56942170
N-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide
CID 11671771
3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-4-hydroxybenzoic acid
CID 107264953
4-bromo-3-[(5-chlorothiophen-2-yl)sulfonylamino]benzoic acid
CID 103866901
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
5-[[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfamoyl]thiophene-3-carboxylic acid
CID 25352849
N-[2-[(4-imidazol-1-yl-2-methoxyphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide
CID 11699508
3-[(2-methoxycarbonylphenyl)sulfamoyl]-4-methylbenzoic acid
CID 24502065

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid (CID 70326777) is 3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid is O=C(O)c1ccc(O)c(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2cc3ccccc3s2)c1.
What is the InChIKey of 3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid?
The InChIKey is ZGDXIZUCOBAMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O7S3/c24-17-10-9-14(21(25)26)11-19(17)32(27,28)22-15-6-2-3-7-16(15)23-33(29,30)20-12-13-5-1-4-8-18(13)31-20/h1-12,22-24H,(H,25,26).
What are the key properties of 3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid?
3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid has a molecular weight of 504.57 g/mol, XLogP of 3.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 70326777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).