4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide

C34H35N3O6S — CID 3937844

IUPAC4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide
SMILESCCOc1cccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)c1
InChIInChI=1S/C34H35N3O6S/c1-4-35(5-2)44(41,42)28-19-17-25(18-20-28)32(38)36(26-13-9-14-27(23-26)43-6-3)21-10-22-37-33(39)29-15-7-11-24-12-8-16-30(31(24)29)34(37)40/h7-9,11-20,23H,4-6,10,21-22H2,1-3H3
InChIKeyXTAIWEIJFSJQJL-UHFFFAOYSA-N
MW613.74 g/mol
LogP5.60
Rot. Bonds12

About 4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide

4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide (PubChem CID 3937844) has the molecular formula C34H35N3O6S and a molecular weight of 613.74 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide
PubChem CID3937844
Molecular FormulaC34H35N3O6S
Molecular Weight613.74 g/mol
Exact Mass613.22
IUPAC Name4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide
SMILESCCOc1cccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)c1
InChIInChI=1S/C34H35N3O6S/c1-4-35(5-2)44(41,42)28-19-17-25(18-20-28)32(38)36(26-13-9-14-27(23-26)43-6-3)21-10-22-37-33(39)29-15-7-11-24-12-8-16-30(31(24)29)34(37)40/h7-9,11-20,23H,4-6,10,21-22H2,1-3H3
InChIKeyXTAIWEIJFSJQJL-UHFFFAOYSA-N
XLogP5.60
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70683652
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide
CID 4561049
4-[[3',6'-Bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide
CID 53386867
4-[2-[3',6'-Bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide
CID 53386868
2-[6-[4-(3-Methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
CID 155547436
4-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)-N-(3-methoxyphenyl)benzamide
CID 16267319
2-(3-Methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide
CID 6624068
N-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 11664442
N-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide
CID 59004294
N-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 59004357
N-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 59004366
N-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide
CID 59004387

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide (CID 3937844) is 4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide is CCOc1cccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)c1.
What is the InChIKey of 4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide?
The InChIKey is XTAIWEIJFSJQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O6S/c1-4-35(5-2)44(41,42)28-19-17-25(18-20-28)32(38)36(26-13-9-14-27(23-26)43-6-3)21-10-22-37-33(39)29-15-7-11-24-12-8-16-30(31(24)29)34(37)40/h7-9,11-20,23H,4-6,10,21-22H2,1-3H3.
What are the key properties of 4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide?
4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide has a molecular weight of 613.74 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-ethoxyphenyl)benzamide is sourced from PubChem (CID 3937844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).