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

C24H19N3O6S — CID 4276393

IUPAC2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19N3O6S/c28-23-20-7-3-4-8-21(20)24(29)25(23)15-22-19-6-2-1-5-16(19)13-14-26(22)34(32,33)18-11-9-17(10-12-18)27(30)31/h1-12,22H,13-15H2
InChIKeyWOHYVKHSWOLCDE-UHFFFAOYSA-N
MW477.50 g/mol
LogP3.18
Rot. Bonds5

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

2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 4276393) has the molecular formula C24H19N3O6S and a molecular weight of 477.50 g/mol. Its IUPAC name is 2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
PubChem CID4276393
Molecular FormulaC24H19N3O6S
Molecular Weight477.50 g/mol
Exact Mass477.10
IUPAC Name2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19N3O6S/c28-23-20-7-3-4-8-21(20)24(29)25(23)15-22-19-6-2-1-5-16(19)13-14-26(22)34(32,33)18-11-9-17(10-12-18)27(30)31/h1-12,22H,13-15H2
InChIKeyWOHYVKHSWOLCDE-UHFFFAOYSA-N
XLogP3.18
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 2920708
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
3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole
CID 5263958
2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 871058
1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 102280738
N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 7200732
cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid
CID 161462755
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2416649
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 3611026
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
2-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]isoindole-1,3-dione
CID 123735007

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (CID 4276393) is 2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is WOHYVKHSWOLCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6S/c28-23-20-7-3-4-8-21(20)24(29)25(23)15-22-19-6-2-1-5-16(19)13-14-26(22)34(32,33)18-11-9-17(10-12-18)27(30)31/h1-12,22H,13-15H2.
What are the key properties of 2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 477.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 4276393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).