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

C20H16N2O4S — CID 5046067

IUPAC4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C20H16N2O4S/c21-27(25,26)15-9-7-13(8-10-15)11-12-22-19(23)16-5-1-3-14-4-2-6-17(18(14)16)20(22)24/h1-10H,11-12H2,(H2,21,25,26)
InChIKeyYHKZZKCLSUFEKX-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.33
Rot. Bonds4

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

4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide (PubChem CID 5046067) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide
PubChem CID5046067
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C20H16N2O4S/c21-27(25,26)15-9-7-13(8-10-15)11-12-22-19(23)16-5-1-3-14-4-2-6-17(18(14)16)20(22)24/h1-10H,11-12H2,(H2,21,25,26)
InChIKeyYHKZZKCLSUFEKX-UHFFFAOYSA-N
XLogP2.33
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.33
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-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide (CID 5046067) is 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCN2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide?
The InChIKey is YHKZZKCLSUFEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c21-27(25,26)15-9-7-13(8-10-15)11-12-22-19(23)16-5-1-3-14-4-2-6-17(18(14)16)20(22)24/h1-10H,11-12H2,(H2,21,25,26).
What are the key properties of 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide?
4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide has a molecular weight of 380.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 5046067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).