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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Benzyl-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 267579
4-(4-Phenylpiperidin-1-yl)carbonylbenzenesulfonamide
CID 135393499
4-(1,3-Dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide
CID 1124687
4-(3,4-Dihydroisoquinolin-2(1h)-Ylcarbonyl)benzenesulfonamide
CID 91827505
N-Naphthalen-1-ylmethyl-4-sulfamoyl-benzamide
CID 10382616
4-(4-Benzylpiperidine-1-carbonyl)benzenesulfonamide
CID 155569076
(2-Fluorophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 1151508
Aftbvzbieyqmhy-uhfffaoysa-
CID 10834559
2-(2-Phenylethyl)benzo[de]isoquinoline-1,3-dione
CID 7178340
4-(4-Benzhydrylpiperazine-1-carbonyl)benzenesulfonamide
CID 19838794
4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 71449438
N-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71456567

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).