3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide

C26H25N3O6S — CID 4087440

IUPAC3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(-n2c(O)c(/C=N/c3cccc(S(=O)(=O)N(C)C)c3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C26H25N3O6S/c1-28(2)36(32,33)19-9-7-8-17(14-19)27-16-22-20-10-5-6-11-21(20)25(30)29(26(22)31)18-12-13-23(34-3)24(15-18)35-4/h5-16,31H,1-4H3/b27-16+
InChIKeyKFEYFSXGTKMSBW-JVWAILMASA-N
MW507.57 g/mol
LogP3.71
Rot. Bonds7

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

3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide (PubChem CID 4087440) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
PubChem CID4087440
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(-n2c(O)c(/C=N/c3cccc(S(=O)(=O)N(C)C)c3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C26H25N3O6S/c1-28(2)36(32,33)19-9-7-8-17(14-19)27-16-22-20-10-5-6-11-21(20)25(30)29(26(22)31)18-12-13-23(34-3)24(15-18)35-4/h5-16,31H,1-4H3/b27-16+
InChIKeyKFEYFSXGTKMSBW-JVWAILMASA-N
XLogP3.71
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide
CID 4610801
3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 5207377
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one
CID 135911674
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one
CID 4885261
3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3582636
N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide
CID 3981443
N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
CID 135466290
2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4832576
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one
CID 135758799
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isoquinolin-1-one
CID 4897674

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide (CID 4087440) is 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide is COc1ccc(-n2c(O)c(/C=N/c3cccc(S(=O)(=O)N(C)C)c3)c3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is KFEYFSXGTKMSBW-JVWAILMASA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-28(2)36(32,33)19-9-7-8-17(14-19)27-16-22-20-10-5-6-11-21(20)25(30)29(26(22)31)18-12-13-23(34-3)24(15-18)35-4/h5-16,31H,1-4H3/b27-16+.
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 507.57 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4087440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).