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

C24H20N2O8S — CID 73296093

IUPAC2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(S(=O)(=O)NCCCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C24H20N2O8S/c27-21-17-7-3-5-14-6-4-8-18(20(14)17)22(28)26(21)12-2-1-11-25-35(33,34)19-13-15(23(29)30)9-10-16(19)24(31)32/h3-10,13,25H,1-2,11-12H2,(H,29,30)(H,31,32)
InChIKeyMGTWTCVOAXAZLJ-UHFFFAOYSA-N
MW496.50 g/mol
LogP2.59
Rot. Bonds9

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

2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]terephthalic acid (PubChem CID 73296093) has the molecular formula C24H20N2O8S and a molecular weight of 496.50 g/mol. Its IUPAC name is 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]terephthalic acid.

Molecular Properties

Compound Name2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]terephthalic acid
PubChem CID73296093
Molecular FormulaC24H20N2O8S
Molecular Weight496.50 g/mol
Exact Mass496.09
IUPAC Name2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(S(=O)(=O)NCCCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C24H20N2O8S/c27-21-17-7-3-5-14-6-4-8-18(20(14)17)22(28)26(21)12-2-1-11-25-35(33,34)19-13-15(23(29)30)9-10-16(19)24(31)32/h3-10,13,25H,1-2,11-12H2,(H,29,30)(H,31,32)
InChIKeyMGTWTCVOAXAZLJ-UHFFFAOYSA-N
XLogP2.59
TPSA158.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]terephthalic acid?
The IUPAC name of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]terephthalic acid (CID 73296093) is 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]terephthalic acid.
What is the SMILES notation for 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]terephthalic acid?
The canonical SMILES for 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]terephthalic acid is O=C(O)c1ccc(C(=O)O)c(S(=O)(=O)NCCCCN2C(=O)c3cccc4cccc(c34)C2=O)c1.
What is the InChIKey of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]terephthalic acid?
The InChIKey is MGTWTCVOAXAZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O8S/c27-21-17-7-3-5-14-6-4-8-18(20(14)17)22(28)26(21)12-2-1-11-25-35(33,34)19-13-15(23(29)30)9-10-16(19)24(31)32/h3-10,13,25H,1-2,11-12H2,(H,29,30)(H,31,32).
What are the key properties of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]terephthalic acid?
2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]terephthalic acid has a molecular weight of 496.50 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]terephthalic acid is sourced from PubChem (CID 73296093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).