2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione

C23H20N2O4S — CID 56671891

IUPAC2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1Cc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H20N2O4S/c26-22-19-7-3-5-17-6-4-8-20(21(17)19)23(27)25(22)15-16-9-11-18(12-10-16)30(28,29)24-13-1-2-14-24/h3-12H,1-2,13-15H2
InChIKeyKPPRHBISRYHZEC-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.42
Rot. Bonds4

About 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione

2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 56671891) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione
PubChem CID56671891
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1Cc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H20N2O4S/c26-22-19-7-3-5-17-6-4-8-20(21(17)19)23(27)25(22)15-16-9-11-18(12-10-16)30(28,29)24-13-1-2-14-24/h3-12H,1-2,13-15H2
InChIKeyKPPRHBISRYHZEC-UHFFFAOYSA-N
XLogP3.42
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione (CID 56671891) is 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1Cc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is KPPRHBISRYHZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c26-22-19-7-3-5-17-6-4-8-20(21(17)19)23(27)25(22)15-16-9-11-18(12-10-16)30(28,29)24-13-1-2-14-24/h3-12H,1-2,13-15H2.
What are the key properties of 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione?
2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 420.49 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 56671891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).