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

C19H14N2O4S — CID 71602540

IUPAC4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C19H14N2O4S/c20-26(24,25)14-9-7-12(8-10-14)11-21-18(22)15-5-1-3-13-4-2-6-16(17(13)15)19(21)23/h1-10H,11H2,(H2,20,24,25)
InChIKeyCNFAHVNPEUHGNP-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.28
Rot. Bonds3

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

4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide (PubChem CID 71602540) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is 4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide
PubChem CID71602540
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C19H14N2O4S/c20-26(24,25)14-9-7-12(8-10-14)11-21-18(22)15-5-1-3-13-4-2-6-16(17(13)15)19(21)23/h1-10H,11H2,(H2,20,24,25)
InChIKeyCNFAHVNPEUHGNP-UHFFFAOYSA-N
XLogP2.28
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid
CID 75593428
1-[(4-iodophenyl)methyl]benzo[cd]indol-2-one
CID 65491106
[[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
CID 89394652
4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid
CID 159849106
potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate
CID 58332797
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 139951393
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 46520228
2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
CID 91898671
4-[(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)methyl]benzenesulfonamide
CID 110583051
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzenesulfonamide
CID 1187263
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide (CID 71602540) is 4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of 4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide?
The InChIKey is CNFAHVNPEUHGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S/c20-26(24,25)14-9-7-12(8-10-14)11-21-18(22)15-5-1-3-13-4-2-6-16(17(13)15)19(21)23/h1-10H,11H2,(H2,20,24,25).
What are the key properties of 4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide?
4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide has a molecular weight of 366.40 g/mol, XLogP of 2.28, 3 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)methyl]benzenesulfonamide is sourced from PubChem (CID 71602540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).