N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide

C30H27N3O4S — CID 3981443

IUPACN,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/c3cccc4ccccc34)c3ccccc3c2=O)c1
InChIInChI=1S/C30H27N3O4S/c1-3-32(4-2)38(36,37)23-14-10-13-22(19-23)33-29(34)26-17-8-7-16-25(26)27(30(33)35)20-31-28-18-9-12-21-11-5-6-15-24(21)28/h5-20,35H,3-4H2,1-2H3/b31-20+
InChIKeyRGYLZXDSNXDAKP-AJBULDERSA-N
MW525.63 g/mol
LogP5.63
Rot. Bonds7

About N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide

N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide (PubChem CID 3981443) has the molecular formula C30H27N3O4S and a molecular weight of 525.63 g/mol. Its IUPAC name is N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide
PubChem CID3981443
Molecular FormulaC30H27N3O4S
Molecular Weight525.63 g/mol
Exact Mass525.17
IUPAC NameN,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/c3cccc4ccccc34)c3ccccc3c2=O)c1
InChIInChI=1S/C30H27N3O4S/c1-3-32(4-2)38(36,37)23-14-10-13-22(19-23)33-29(34)26-17-8-7-16-25(26)27(30(33)35)20-31-28-18-9-12-21-11-5-6-15-24(21)28/h5-20,35H,3-4H2,1-2H3/b31-20+
InChIKeyRGYLZXDSNXDAKP-AJBULDERSA-N
XLogP5.63
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide
CID 135608074
N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide
CID 4308545
3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide
CID 4610801
ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135606867
4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
CID 135432466
3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide
CID 4588676
3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 5052111
ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 4832301
N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide
CID 135781191
ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3499936
3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
CID 4087440
2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one
CID 135674681

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide (CID 3981443) is N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/c3cccc4ccccc34)c3ccccc3c2=O)c1.
What is the InChIKey of N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide?
The InChIKey is RGYLZXDSNXDAKP-AJBULDERSA-N. The full InChI is InChI=1S/C30H27N3O4S/c1-3-32(4-2)38(36,37)23-14-10-13-22(19-23)33-29(34)26-17-8-7-16-25(26)27(30(33)35)20-31-28-18-9-12-21-11-5-6-15-24(21)28/h5-20,35H,3-4H2,1-2H3/b31-20+.
What are the key properties of N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide?
N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide has a molecular weight of 525.63 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide is sourced from PubChem (CID 3981443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).