4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide

C27H25ClN4O5S — CID 135432466

IUPAC4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/NC(=O)c3ccc(Cl)cc3)c3ccccc3c2=O)c1
InChIInChI=1S/C27H25ClN4O5S/c1-3-31(4-2)38(36,37)21-9-7-8-20(16-21)32-26(34)23-11-6-5-10-22(23)24(27(32)35)17-29-30-25(33)18-12-14-19(28)15-13-18/h5-17,35H,3-4H2,1-2H3,(H,30,33)/b29-17+
InChIKeyMPKZPJRBTWZOLV-STBIYBPSSA-N
MW553.04 g/mol
LogP4.14
Rot. Bonds8

About 4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide

4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide (PubChem CID 135432466) has the molecular formula C27H25ClN4O5S and a molecular weight of 553.04 g/mol. Its IUPAC name is 4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
PubChem CID135432466
Molecular FormulaC27H25ClN4O5S
Molecular Weight553.04 g/mol
Exact Mass552.12
IUPAC Name4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/NC(=O)c3ccc(Cl)cc3)c3ccccc3c2=O)c1
InChIInChI=1S/C27H25ClN4O5S/c1-3-31(4-2)38(36,37)21-9-7-8-20(16-21)32-26(34)23-11-6-5-10-22(23)24(27(32)35)17-29-30-25(33)18-12-14-19(28)15-13-18/h5-17,35H,3-4H2,1-2H3,(H,30,33)/b29-17+
InChIKeyMPKZPJRBTWZOLV-STBIYBPSSA-N
XLogP4.14
TPSA121.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.04
LogP ≤ 54.14
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-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide
CID 135781191
N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide
CID 3981443
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
4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
CID 5113602
3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide
CID 4610801
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 46803829
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 2094492
ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135606867
ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 4832301
3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
CID 135466019
N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 137264833
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide (CID 135432466) is 4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide is CCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/NC(=O)c3ccc(Cl)cc3)c3ccccc3c2=O)c1.
What is the InChIKey of 4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide?
The InChIKey is MPKZPJRBTWZOLV-STBIYBPSSA-N. The full InChI is InChI=1S/C27H25ClN4O5S/c1-3-31(4-2)38(36,37)21-9-7-8-20(16-21)32-26(34)23-11-6-5-10-22(23)24(27(32)35)17-29-30-25(33)18-12-14-19(28)15-13-18/h5-17,35H,3-4H2,1-2H3,(H,30,33)/b29-17+.
What are the key properties of 4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide?
4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide has a molecular weight of 553.04 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 135432466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).