2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione

C25H22N2O4S — CID 1250744

IUPAC2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCCc3cc(CN4C(=O)c5ccccc5C4=O)ccc32)cc1
InChIInChI=1S/C25H22N2O4S/c1-17-8-11-20(12-9-17)32(30,31)27-14-4-5-19-15-18(10-13-23(19)27)16-26-24(28)21-6-2-3-7-22(21)25(26)29/h2-3,6-13,15H,4-5,14,16H2,1H3
InChIKeyIYPHZFWVXWFIBD-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.93
Rot. Bonds4

About 2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione

2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione (PubChem CID 1250744) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione
PubChem CID1250744
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCCc3cc(CN4C(=O)c5ccccc5C4=O)ccc32)cc1
InChIInChI=1S/C25H22N2O4S/c1-17-8-11-20(12-9-17)32(30,31)27-14-4-5-19-15-18(10-13-23(19)27)16-26-24(28)21-6-2-3-7-22(21)25(26)29/h2-3,6-13,15H,4-5,14,16H2,1H3
InChIKeyIYPHZFWVXWFIBD-UHFFFAOYSA-N
XLogP3.93
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione 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-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanamine
CID 14916960
5-[(1,3-dioxoisoindol-2-yl)methyl]-2,3-dihydroindole-1-carbaldehyde
CID 135142567
2-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 27567804
4-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 20962746
1-(4-methylphenyl)sulfonyl-6-pyridin-3-yl-3,4-dihydro-2H-quinoline
CID 118714841
1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine
CID 10520340
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
(3aR,7aR)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 99768681
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methoxyethanesulfonamide
CID 7498951
1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-ol
CID 10779793
7-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,6-naphthyridine
CID 134999699

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione (CID 1250744) is 2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione is Cc1ccc(S(=O)(=O)N2CCCc3cc(CN4C(=O)c5ccccc5C4=O)ccc32)cc1.
What is the InChIKey of 2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione?
The InChIKey is IYPHZFWVXWFIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-17-8-11-20(12-9-17)32(30,31)27-14-4-5-19-15-18(10-13-23(19)27)16-26-24(28)21-6-2-3-7-22(21)25(26)29/h2-3,6-13,15H,4-5,14,16H2,1H3.
What are the key properties of 2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione?
2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione has a molecular weight of 446.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 1250744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).