2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid

C19H12ClNO5S — CID 75593428

IUPAC2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid
SMILESO=C1c2cccc3cc(S(=O)(=O)O)cc(c23)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H12ClNO5S/c20-13-6-4-11(5-7-13)10-21-18(22)15-3-1-2-12-8-14(27(24,25)26)9-16(17(12)15)19(21)23/h1-9H,10H2,(H,24,25,26)
InChIKeyUVGJCALZZHOPHN-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.54
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid

2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid (PubChem CID 75593428) has the molecular formula C19H12ClNO5S and a molecular weight of 401.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid
PubChem CID75593428
Molecular FormulaC19H12ClNO5S
Molecular Weight401.83 g/mol
Exact Mass401.01
IUPAC Name2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid
SMILESO=C1c2cccc3cc(S(=O)(=O)O)cc(c23)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H12ClNO5S/c20-13-6-4-11(5-7-13)10-21-18(22)15-3-1-2-12-8-14(27(24,25)26)9-16(17(12)15)19(21)23/h1-9H,10H2,(H,24,25,26)
InChIKeyUVGJCALZZHOPHN-UHFFFAOYSA-N
XLogP3.54
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid 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

4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide
CID 71602540
2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
CID 91898671
[[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
CID 89394652
4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid
CID 159849106
N-(3-chlorophenyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 17016382
sodium 3-oxo-5-sulfobenzo[de]isoquinolin-1-olate
CID 102197535
1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea
CID 11719410
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 139951393
N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 26731693
1-[(4-iodophenyl)methyl]benzo[cd]indol-2-one
CID 65491106
5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid
CID 101397105

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid (CID 75593428) is 2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid is O=C1c2cccc3cc(S(=O)(=O)O)cc(c23)C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid?
The InChIKey is UVGJCALZZHOPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO5S/c20-13-6-4-11(5-7-13)10-21-18(22)15-3-1-2-12-8-14(27(24,25)26)9-16(17(12)15)19(21)23/h1-9H,10H2,(H,24,25,26).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid?
2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid has a molecular weight of 401.83 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid is sourced from PubChem (CID 75593428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).