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

C23H19BrN2O6S — CID 73296090

IUPAC4-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H19BrN2O6S/c24-15-9-10-16(23(29)30)19(13-15)33(31,32)25-11-1-2-12-26-21(27)17-7-3-5-14-6-4-8-18(20(14)17)22(26)28/h3-10,13,25H,1-2,11-12H2,(H,29,30)
InChIKeyVVEXQFVKWXJZCT-UHFFFAOYSA-N
MW531.38 g/mol
LogP3.66
Rot. Bonds8

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

4-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid (PubChem CID 73296090) has the molecular formula C23H19BrN2O6S and a molecular weight of 531.38 g/mol. Its IUPAC name is 4-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid
PubChem CID73296090
Molecular FormulaC23H19BrN2O6S
Molecular Weight531.38 g/mol
Exact Mass530.01
IUPAC Name4-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H19BrN2O6S/c24-15-9-10-16(23(29)30)19(13-15)33(31,32)25-11-1-2-12-26-21(27)17-7-3-5-14-6-4-8-18(20(14)17)22(26)28/h3-10,13,25H,1-2,11-12H2,(H,29,30)
InChIKeyVVEXQFVKWXJZCT-UHFFFAOYSA-N
XLogP3.66
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.38
LogP ≤ 53.66
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 4-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid (CID 73296090) is 4-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid is O=C(O)c1ccc(Br)cc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 4-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid?
The InChIKey is VVEXQFVKWXJZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O6S/c24-15-9-10-16(23(29)30)19(13-15)33(31,32)25-11-1-2-12-26-21(27)17-7-3-5-14-6-4-8-18(20(14)17)22(26)28/h3-10,13,25H,1-2,11-12H2,(H,29,30).
What are the key properties of 4-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid?
4-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid has a molecular weight of 531.38 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid is sourced from PubChem (CID 73296090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).