2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

C24H20N2O4S — CID 2920708

IUPAC2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H20N2O4S/c27-23-20-12-6-7-13-21(20)24(28)25(23)16-22-19-11-5-4-8-17(19)14-15-26(22)31(29,30)18-9-2-1-3-10-18/h1-13,22H,14-16H2
InChIKeyARNGBSRPBQXTBD-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.27
Rot. Bonds4

About 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 2920708) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
PubChem CID2920708
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H20N2O4S/c27-23-20-12-6-7-13-21(20)24(28)25(23)16-22-19-11-5-4-8-17(19)14-15-26(22)31(29,30)18-9-2-1-3-10-18/h1-13,22H,14-16H2
InChIKeyARNGBSRPBQXTBD-UHFFFAOYSA-N
XLogP3.27
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 4276393
2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 98201704
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319
N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 7200732
2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 871058
cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid
CID 161462755
(2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 134559685
2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 3307826
2-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]isoindole-1,3-dione
CID 123735007
3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3544354
(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2358078
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (CID 2920708) is 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is ARNGBSRPBQXTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c27-23-20-12-6-7-13-21(20)24(28)25(23)16-22-19-11-5-4-8-17(19)14-15-26(22)31(29,30)18-9-2-1-3-10-18/h1-13,22H,14-16H2.
What are the key properties of 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 432.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 2920708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).