4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide

C25H23N3O4S — CID 2533951

IUPAC4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H23N3O4S/c1-16-8-11-19(14-17(16)2)28-24(29)22-7-5-4-6-21(22)23(25(28)30)15-27-18-9-12-20(13-10-18)33(31,32)26-3/h4-15,26,30H,1-3H3/b27-15+
InChIKeyFFQMTIQORUVYCD-JFLMPSFJSA-N
MW461.54 g/mol
LogP3.97
Rot. Bonds5

About 4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide

4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide (PubChem CID 2533951) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide
PubChem CID2533951
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H23N3O4S/c1-16-8-11-19(14-17(16)2)28-24(29)22-7-5-4-6-21(22)23(25(28)30)15-27-18-9-12-20(13-10-18)33(31,32)26-3/h4-15,26,30H,1-3H3/b27-15+
InChIKeyFFQMTIQORUVYCD-JFLMPSFJSA-N
XLogP3.97
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide (CID 2533951) is 4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide?
The InChIKey is FFQMTIQORUVYCD-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-16-8-11-19(14-17(16)2)28-24(29)22-7-5-4-6-21(22)23(25(28)30)15-27-18-9-12-20(13-10-18)33(31,32)26-3/h4-15,26,30H,1-3H3/b27-15+.
What are the key properties of 4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide?
4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide has a molecular weight of 461.54 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 2533951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).