2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid

C22H18N2O6S — CID 73053706

IUPAC2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)NCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C22H18N2O6S/c25-20-16-9-3-6-14-7-4-10-17(19(14)16)21(26)24(20)13-5-12-23-31(29,30)18-11-2-1-8-15(18)22(27)28/h1-4,6-11,23H,5,12-13H2,(H,27,28)
InChIKeyWEQDEKJXSVVFHB-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.50
Rot. Bonds7

About 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid

2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid (PubChem CID 73053706) has the molecular formula C22H18N2O6S and a molecular weight of 438.46 g/mol. Its IUPAC name is 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid
PubChem CID73053706
Molecular FormulaC22H18N2O6S
Molecular Weight438.46 g/mol
Exact Mass438.09
IUPAC Name2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)NCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C22H18N2O6S/c25-20-16-9-3-6-14-7-4-10-17(19(14)16)21(26)24(20)13-5-12-23-31(29,30)18-11-2-1-8-15(18)22(27)28/h1-4,6-11,23H,5,12-13H2,(H,27,28)
InChIKeyWEQDEKJXSVVFHB-UHFFFAOYSA-N
XLogP2.50
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid?
The IUPAC name of 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid (CID 73053706) is 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid is O=C(O)c1ccccc1S(=O)(=O)NCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid?
The InChIKey is WEQDEKJXSVVFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6S/c25-20-16-9-3-6-14-7-4-10-17(19(14)16)21(26)24(20)13-5-12-23-31(29,30)18-11-2-1-8-15(18)22(27)28/h1-4,6-11,23H,5,12-13H2,(H,27,28).
What are the key properties of 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid?
2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid has a molecular weight of 438.46 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid is sourced from PubChem (CID 73053706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).