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

C20H16N2O4S — CID 113082483

IUPACN-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16N2O4S/c23-19-16-10-4-6-14-7-5-11-17(18(14)16)20(24)22(19)13-12-21-27(25,26)15-8-2-1-3-9-15/h1-11,21H,12-13H2
InChIKeyJVCQEBSPPVSZEA-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.41
Rot. Bonds5

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

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide (PubChem CID 113082483) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide
PubChem CID113082483
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC NameN-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16N2O4S/c23-19-16-10-4-6-14-7-5-11-17(18(14)16)20(24)22(19)13-12-21-27(25,26)15-8-2-1-3-9-15/h1-11,21H,12-13H2
InChIKeyJVCQEBSPPVSZEA-UHFFFAOYSA-N
XLogP2.41
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.41
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

N-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]benzenesulfonamide
CID 113083500
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]thiophene-2-sulfonamide
CID 113082486
N-[2-(benzenesulfonyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55734054
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110
N-[2-(4-fluoro-1,3-dioxoisoindol-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 113082397
potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate
CID 58332797
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 113081978
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-phenylethyl)propanamide
CID 113202430
2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 25198956
N-[6-(1,3-dioxoisoindol-2-yl)hexyl]-4-methoxybenzenesulfonamide
CID 168878182
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-indol-1-ylethyl)benzenesulfonamide
CID 108780319
2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione
CID 142370915

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide (CID 113082483) is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide is O=C1c2cccc3cccc(c23)C(=O)N1CCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide?
The InChIKey is JVCQEBSPPVSZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c23-19-16-10-4-6-14-7-5-11-17(18(14)16)20(24)22(19)13-12-21-27(25,26)15-8-2-1-3-9-15/h1-11,21H,12-13H2.
What are the key properties of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide?
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide has a molecular weight of 380.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 113082483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).