3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid

C23H20N2O6S — CID 118710195

IUPAC3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCCCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C23H20N2O6S/c26-21-18-10-4-6-15-7-5-11-19(20(15)18)22(27)25(21)13-2-1-12-24-32(30,31)17-9-3-8-16(14-17)23(28)29/h3-11,14,24H,1-2,12-13H2,(H,28,29)
InChIKeyKUNDLECGYTVOQE-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.89
Rot. Bonds8

About 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid

3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid (PubChem CID 118710195) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid
PubChem CID118710195
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Name3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCCCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C23H20N2O6S/c26-21-18-10-4-6-15-7-5-11-19(20(15)18)22(27)25(21)13-2-1-12-24-32(30,31)17-9-3-8-16(14-17)23(28)29/h3-11,14,24H,1-2,12-13H2,(H,28,29)
InChIKeyKUNDLECGYTVOQE-UHFFFAOYSA-N
XLogP2.89
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.89
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 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid?
The IUPAC name of 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid (CID 118710195) is 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)NCCCCN2C(=O)c3cccc4cccc(c34)C2=O)c1.
What is the InChIKey of 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid?
The InChIKey is KUNDLECGYTVOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c26-21-18-10-4-6-15-7-5-11-19(20(15)18)22(27)25(21)13-2-1-12-24-32(30,31)17-9-3-8-16(14-17)23(28)29/h3-11,14,24H,1-2,12-13H2,(H,28,29).
What are the key properties of 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid?
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid has a molecular weight of 452.49 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid is sourced from PubChem (CID 118710195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).