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

C30H25N3O6S — CID 3582636

IUPAC3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(/N=C/c2c(O)n(-c3cccc(S(=O)(=O)Nc4ccccc4OC)c3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C30H25N3O6S/c1-38-22-16-14-20(15-17-22)31-19-26-24-10-3-4-11-25(24)29(34)33(30(26)35)21-8-7-9-23(18-21)40(36,37)32-27-12-5-6-13-28(27)39-2/h3-19,32,35H,1-2H3/b31-19+
InChIKeyNDQZOFSGDCQDDN-ZCTHSVRISA-N
MW555.61 g/mol
LogP5.26
Rot. Bonds8

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

3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 3582636) has the molecular formula C30H25N3O6S and a molecular weight of 555.61 g/mol. Its IUPAC name is 3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID3582636
Molecular FormulaC30H25N3O6S
Molecular Weight555.61 g/mol
Exact Mass555.15
IUPAC Name3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(/N=C/c2c(O)n(-c3cccc(S(=O)(=O)Nc4ccccc4OC)c3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C30H25N3O6S/c1-38-22-16-14-20(15-17-22)31-19-26-24-10-3-4-11-25(24)29(34)33(30(26)35)21-8-7-9-23(18-21)40(36,37)32-27-12-5-6-13-28(27)39-2/h3-19,32,35H,1-2H3/b31-19+
InChIKeyNDQZOFSGDCQDDN-ZCTHSVRISA-N
XLogP5.26
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 137264833
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isoquinolin-1-one
CID 4897674
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
CID 135411409
3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
CID 4087440
4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide
CID 2533951
3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 5207377
N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
CID 4275545
3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one
CID 1212496
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966
N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide
CID 3981443

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 3582636) is 3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccc(/N=C/c2c(O)n(-c3cccc(S(=O)(=O)Nc4ccccc4OC)c3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is NDQZOFSGDCQDDN-ZCTHSVRISA-N. The full InChI is InChI=1S/C30H25N3O6S/c1-38-22-16-14-20(15-17-22)31-19-26-24-10-3-4-11-25(24)29(34)33(30(26)35)21-8-7-9-23(18-21)40(36,37)32-27-12-5-6-13-28(27)39-2/h3-19,32,35H,1-2H3/b31-19+.
What are the key properties of 3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide?
3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 555.61 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 3582636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).