(1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate

C22H19NO5S2 — CID 118968487

IUPAC(1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)c3cccc4c(SC(C)C)ccc(c34)C2=O)cc1
InChIInChI=1S/C22H19NO5S2/c1-13(2)29-19-12-11-18-20-16(19)5-4-6-17(20)21(24)23(22(18)25)28-30(26,27)15-9-7-14(3)8-10-15/h4-13H,1-3H3
InChIKeyRGLCUHGJDWMMAM-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.57
Rot. Bonds5

About (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate

(1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate (PubChem CID 118968487) has the molecular formula C22H19NO5S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
PubChem CID118968487
Molecular FormulaC22H19NO5S2
Molecular Weight441.53 g/mol
Exact Mass441.07
IUPAC Name(1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)c3cccc4c(SC(C)C)ccc(c34)C2=O)cc1
InChIInChI=1S/C22H19NO5S2/c1-13(2)29-19-12-11-18-20-16(19)5-4-6-17(20)21(24)23(22(18)25)28-30(26,27)15-9-7-14(3)8-10-15/h4-13H,1-3H3
InChIKeyRGLCUHGJDWMMAM-UHFFFAOYSA-N
XLogP4.57
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate 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 (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate (CID 118968487) is (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4c(SC(C)C)ccc(c34)C2=O)cc1.
What is the InChIKey of (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The InChIKey is RGLCUHGJDWMMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S2/c1-13(2)29-19-12-11-18-20-16(19)5-4-6-17(20)21(24)23(22(18)25)28-30(26,27)15-9-7-14(3)8-10-15/h4-13H,1-3H3.
What are the key properties of (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
(1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate has a molecular weight of 441.53 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 118968487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).