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

C29H25N3O7S — CID 5207377

IUPAC3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(-n2c(O)c(/C=N/c3cccc(S(=O)(=O)NCc4ccco4)c3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C29H25N3O7S/c1-37-26-13-12-20(16-27(26)38-2)32-28(33)24-11-4-3-10-23(24)25(29(32)34)18-30-19-7-5-9-22(15-19)40(35,36)31-17-21-8-6-14-39-21/h3-16,18,31,34H,17H2,1-2H3/b30-18+
InChIKeyLMXFGWTVVAIYCT-UXHLAJHPSA-N
MW559.60 g/mol
LogP4.54
Rot. Bonds9

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

3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide (PubChem CID 5207377) has the molecular formula C29H25N3O7S and a molecular weight of 559.60 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
PubChem CID5207377
Molecular FormulaC29H25N3O7S
Molecular Weight559.60 g/mol
Exact Mass559.14
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(-n2c(O)c(/C=N/c3cccc(S(=O)(=O)NCc4ccco4)c3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C29H25N3O7S/c1-37-26-13-12-20(16-27(26)38-2)32-28(33)24-11-4-3-10-23(24)25(29(32)34)18-30-19-7-5-9-22(15-19)40(35,36)31-17-21-8-6-14-39-21/h3-16,18,31,34H,17H2,1-2H3/b30-18+
InChIKeyLMXFGWTVVAIYCT-UXHLAJHPSA-N
XLogP4.54
TPSA132.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
CID 4087440
3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 3924124
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one
CID 135911674
3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3582636
3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide
CID 4610801
4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-methylbenzenesulfonamide
CID 2533951
5-(furan-2-ylmethylsulfamoyl)-2-methoxybenzamide
CID 34027934
4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 2542551
N-[5-(furan-2-ylmethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 2991258
N-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-(2-methoxyphenoxy)propanamide
CID 3532204
2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4832576

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide (CID 5207377) is 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide is COc1ccc(-n2c(O)c(/C=N/c3cccc(S(=O)(=O)NCc4ccco4)c3)c3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide?
The InChIKey is LMXFGWTVVAIYCT-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H25N3O7S/c1-37-26-13-12-20(16-27(26)38-2)32-28(33)24-11-4-3-10-23(24)25(29(32)34)18-30-19-7-5-9-22(15-19)40(35,36)31-17-21-8-6-14-39-21/h3-16,18,31,34H,17H2,1-2H3/b30-18+.
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide?
3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide has a molecular weight of 559.60 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-(furan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 5207377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).