ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate

C29H28ClN3O6S — CID 4832301

IUPACethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3cc(S(=O)(=O)N(CC)CC)ccc3Cl)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H28ClN3O6S/c1-4-32(5-2)40(37,38)21-15-16-25(30)26(17-21)31-18-24-22-9-7-8-10-23(22)27(34)33(28(24)35)20-13-11-19(12-14-20)29(36)39-6-3/h7-18,35H,4-6H2,1-3H3/b31-18+
InChIKeyLFYSZRJILYBPGG-FDAWAROLSA-N
MW582.08 g/mol
LogP5.31
Rot. Bonds9

About ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate

ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate (PubChem CID 4832301) has the molecular formula C29H28ClN3O6S and a molecular weight of 582.08 g/mol. Its IUPAC name is ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
PubChem CID4832301
Molecular FormulaC29H28ClN3O6S
Molecular Weight582.08 g/mol
Exact Mass581.14
IUPAC Nameethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3cc(S(=O)(=O)N(CC)CC)ccc3Cl)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H28ClN3O6S/c1-4-32(5-2)40(37,38)21-15-16-25(30)26(17-21)31-18-24-22-9-7-8-10-23(22)27(34)33(28(24)35)20-13-11-19(12-14-20)29(36)39-6-3/h7-18,35H,4-6H2,1-3H3/b31-18+
InChIKeyLFYSZRJILYBPGG-FDAWAROLSA-N
XLogP5.31
TPSA118.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.08
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2390241
ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate
CID 2489201
N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide
CID 3981443
ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2389975
ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135606867
ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135591209
ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
CID 3603965
3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide
CID 4610801
4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
CID 135432466
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
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 136772634

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate (CID 4832301) is ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate is CCOC(=O)c1ccc(-n2c(O)c(/C=N/c3cc(S(=O)(=O)N(CC)CC)ccc3Cl)c3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
The InChIKey is LFYSZRJILYBPGG-FDAWAROLSA-N. The full InChI is InChI=1S/C29H28ClN3O6S/c1-4-32(5-2)40(37,38)21-15-16-25(30)26(17-21)31-18-24-22-9-7-8-10-23(22)27(34)33(28(24)35)20-13-11-19(12-14-20)29(36)39-6-3/h7-18,35H,4-6H2,1-3H3/b31-18+.
What are the key properties of ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate has a molecular weight of 582.08 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate is sourced from PubChem (CID 4832301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).