2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid

C16H12N2O6S — CID 166356807

IUPAC2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2ccc3c(=O)[nH]ccc3c2)cc1O
InChIInChI=1S/C16H12N2O6S/c19-14-8-11(2-4-13(14)16(21)22)25(23,24)18-10-1-3-12-9(7-10)5-6-17-15(12)20/h1-8,18-19H,(H,17,20)(H,21,22)
InChIKeySFTBGBKVSLQIJQ-UHFFFAOYSA-N
MW360.35 g/mol
LogP1.73
Rot. Bonds4

About 2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid

2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid (PubChem CID 166356807) has the molecular formula C16H12N2O6S and a molecular weight of 360.35 g/mol. Its IUPAC name is 2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid
PubChem CID166356807
Molecular FormulaC16H12N2O6S
Molecular Weight360.35 g/mol
Exact Mass360.04
IUPAC Name2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2ccc3c(=O)[nH]ccc3c2)cc1O
InChIInChI=1S/C16H12N2O6S/c19-14-8-11(2-4-13(14)16(21)22)25(23,24)18-10-1-3-12-9(7-10)5-6-17-15(12)20/h1-8,18-19H,(H,17,20)(H,21,22)
InChIKeySFTBGBKVSLQIJQ-UHFFFAOYSA-N
XLogP1.73
TPSA136.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-oxo-2H-isoquinoline-6-sulfonamide;hydrochloride
CID 162122522
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
4-[(3,5-dichlorophenyl)sulfonylamino]-2-hydroxybenzoic acid
CID 45330209
4-(chlorosulfonylamino)-2-hydroxybenzoic acid
CID 175169108
6-methylsulfonyl-2H-isoquinolin-1-one
CID 42609186
2-hydroxy-4-[[3-(4-hydroxyphenyl)phenyl]sulfonylamino]benzoic acid
CID 56595847
1-oxo-2H-isoquinoline-6-carboxylic acid
CID 58252554
4-hydroxy-7-[[4-[[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674250
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740
2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate
CID 54677693
7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxylic acid
CID 59295967
N-(1H-indol-5-yl)naphthalene-2-sulfonamide
CID 3718023

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid (CID 166356807) is 2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Nc2ccc3c(=O)[nH]ccc3c2)cc1O.
What is the InChIKey of 2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid?
The InChIKey is SFTBGBKVSLQIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6S/c19-14-8-11(2-4-13(14)16(21)22)25(23,24)18-10-1-3-12-9(7-10)5-6-17-15(12)20/h1-8,18-19H,(H,17,20)(H,21,22).
What are the key properties of 2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid?
2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid has a molecular weight of 360.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(1-oxo-2H-isoquinolin-6-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 166356807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).