2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

C25H24N2O4S — CID 2906211

IUPAC2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIInChI=1S/C25H24N2O4S/c1-17-8-10-20(11-9-17)32(30,31)26-14-12-18(13-15-26)16-27-24(28)21-6-2-4-19-5-3-7-22(23(19)21)25(27)29/h2-11,18H,12-16H2,1H3
InChIKeyYKEDMQDSYPPBBG-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.85
Rot. Bonds4

About 2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2906211) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2906211
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIInChI=1S/C25H24N2O4S/c1-17-8-10-20(11-9-17)32(30,31)26-14-12-18(13-15-26)16-27-24(28)21-6-2-4-19-5-3-7-22(23(19)21)25(27)29/h2-11,18H,12-16H2,1H3
InChIKeyYKEDMQDSYPPBBG-UHFFFAOYSA-N
XLogP3.85
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 5199624
2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 91812558
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
1-(4-methylphenyl)sulfonyl-4-prop-1-enylpiperidine
CID 134861906
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
1-(4-methylphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 70037679
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (CID 2906211) is 2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is Cc1ccc(S(=O)(=O)N2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1.
What is the InChIKey of 2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is YKEDMQDSYPPBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-17-8-10-20(11-9-17)32(30,31)26-14-12-18(13-15-26)16-27-24(28)21-6-2-4-19-5-3-7-22(23(19)21)25(27)29/h2-11,18H,12-16H2,1H3.
What are the key properties of 2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 448.54 g/mol, XLogP of 3.85, 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)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2906211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).