2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione

C23H19NO5S — CID 118732926

IUPAC2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
SMILESCS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIInChI=1S/C23H19NO5S/c1-30(28,29)20-9-7-18(8-10-20)17-5-2-15(3-6-17)12-16-4-11-21-19(13-16)14-22(25)24(27)23(21)26/h2-11,13,27H,12,14H2,1H3
InChIKeySNIUCNZTNKUGJI-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.26
Rot. Bonds4

About 2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione

2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione (PubChem CID 118732926) has the molecular formula C23H19NO5S and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
PubChem CID118732926
Molecular FormulaC23H19NO5S
Molecular Weight421.47 g/mol
Exact Mass421.10
IUPAC Name2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
SMILESCS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIInChI=1S/C23H19NO5S/c1-30(28,29)20-9-7-18(8-10-20)17-5-2-15(3-6-17)12-16-4-11-21-19(13-16)14-22(25)24(27)23(21)26/h2-11,13,27H,12,14H2,1H3
InChIKeySNIUCNZTNKUGJI-UHFFFAOYSA-N
XLogP3.26
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-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-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione (CID 118732926) is 2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione is CS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1.
What is the InChIKey of 2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is SNIUCNZTNKUGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5S/c1-30(28,29)20-9-7-18(8-10-20)17-5-2-15(3-6-17)12-16-4-11-21-19(13-16)14-22(25)24(27)23(21)26/h2-11,13,27H,12,14H2,1H3.
What are the key properties of 2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione?
2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 421.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 118732926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).