N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide

C23H19N3O5S — CID 135411409

IUPACN-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(-n2c(O)c(/C=N/NS(=O)(=O)c3ccccc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H19N3O5S/c1-31-17-13-11-16(12-14-17)26-22(27)20-10-6-5-9-19(20)21(23(26)28)15-24-25-32(29,30)18-7-3-2-4-8-18/h2-15,25,28H,1H3/b24-15+
InChIKeyMATRDWJRRPQEEP-BUVRLJJBSA-N
MW449.49 g/mol
LogP3.02
Rot. Bonds6

About N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide

N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 135411409) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
PubChem CID135411409
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC NameN-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(-n2c(O)c(/C=N/NS(=O)(=O)c3ccccc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H19N3O5S/c1-31-17-13-11-16(12-14-17)26-22(27)20-10-6-5-9-19(20)21(23(26)28)15-24-25-32(29,30)18-7-3-2-4-8-18/h2-15,25,28H,1H3/b24-15+
InChIKeyMATRDWJRRPQEEP-BUVRLJJBSA-N
XLogP3.02
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide
CID 5237891
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 135678655
3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
CID 4897006
3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3582636
4-bromo-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 139230707
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
CID 135466290
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6908544
2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4832576
N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide
CID 135555649
N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 137264833

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide (CID 135411409) is N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide is COc1ccc(-n2c(O)c(/C=N/NS(=O)(=O)c3ccccc3)c3ccccc3c2=O)cc1.
What is the InChIKey of N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide?
The InChIKey is MATRDWJRRPQEEP-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-31-17-13-11-16(12-14-17)26-22(27)20-10-6-5-9-19(20)21(23(26)28)15-24-25-32(29,30)18-7-3-2-4-8-18/h2-15,25,28H,1H3/b24-15+.
What are the key properties of N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide?
N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 449.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 135411409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).