[6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate

C21H15ClN2O6S — CID 51056684

IUPAC[6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate
SMILESCN(C)C(=O)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C21H15ClN2O6S/c1-23(2)19(25)15-10-11-17-18-14(15)4-3-5-16(18)20(26)24(21(17)27)30-31(28,29)13-8-6-12(22)7-9-13/h3-11H,1-2H3
InChIKeyUESPTBYDXHFRGU-UHFFFAOYSA-N
MW458.88 g/mol
LogP3.11
Rot. Bonds4

About [6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate

[6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate (PubChem CID 51056684) has the molecular formula C21H15ClN2O6S and a molecular weight of 458.88 g/mol. Its IUPAC name is [6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate
PubChem CID51056684
Molecular FormulaC21H15ClN2O6S
Molecular Weight458.88 g/mol
Exact Mass458.03
IUPAC Name[6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate
SMILESCN(C)C(=O)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C21H15ClN2O6S/c1-23(2)19(25)15-10-11-17-18-14(15)4-3-5-16(18)20(26)24(21(17)27)30-31(28,29)13-8-6-12(22)7-9-13/h3-11H,1-2H3
InChIKeyUESPTBYDXHFRGU-UHFFFAOYSA-N
XLogP3.11
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate 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 [6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate?
The IUPAC name of [6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate (CID 51056684) is [6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate?
The canonical SMILES for [6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate is CN(C)C(=O)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccc(Cl)cc1)C2=O.
What is the InChIKey of [6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate?
The InChIKey is UESPTBYDXHFRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O6S/c1-23(2)19(25)15-10-11-17-18-14(15)4-3-5-16(18)20(26)24(21(17)27)30-31(28,29)13-8-6-12(22)7-9-13/h3-11H,1-2H3.
What are the key properties of [6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate?
[6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate has a molecular weight of 458.88 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 51056684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).