4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide

C18H12N2O4S — CID 1124687

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C18H12N2O4S/c19-25(23,24)13-9-7-12(8-10-13)20-17(21)14-5-1-3-11-4-2-6-15(16(11)14)18(20)22/h1-10H,(H2,19,23,24)
InChIKeyMZZZNXUNTMXPRZ-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.29
Rot. Bonds2

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide (PubChem CID 1124687) has the molecular formula C18H12N2O4S and a molecular weight of 352.37 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide
PubChem CID1124687
Molecular FormulaC18H12N2O4S
Molecular Weight352.37 g/mol
Exact Mass352.05
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C18H12N2O4S/c19-25(23,24)13-9-7-12(8-10-13)20-17(21)14-5-1-3-11-4-2-6-15(16(11)14)18(20)22/h1-10H,(H2,19,23,24)
InChIKeyMZZZNXUNTMXPRZ-UHFFFAOYSA-N
XLogP2.29
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide (CID 1124687) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide?
The InChIKey is MZZZNXUNTMXPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4S/c19-25(23,24)13-9-7-12(8-10-13)20-17(21)14-5-1-3-11-4-2-6-15(16(11)14)18(20)22/h1-10H,(H2,19,23,24).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide has a molecular weight of 352.37 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide is sourced from PubChem (CID 1124687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).