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

C36H39N3O5S — CID 3938824

IUPACN-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H39N3O5S/c1-6-37(7-2)45(43,44)29-21-15-26(16-22-29)33(40)38(28-19-17-27(18-20-28)36(3,4)5)23-10-24-39-34(41)30-13-8-11-25-12-9-14-31(32(25)30)35(39)42/h8-9,11-22H,6-7,10,23-24H2,1-5H3
InChIKeyZRRLMHZNGRDMNP-UHFFFAOYSA-N
MW625.79 g/mol
LogP6.50
Rot. Bonds10

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

N-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide (PubChem CID 3938824) has the molecular formula C36H39N3O5S and a molecular weight of 625.79 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide
PubChem CID3938824
Molecular FormulaC36H39N3O5S
Molecular Weight625.79 g/mol
Exact Mass625.26
IUPAC NameN-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H39N3O5S/c1-6-37(7-2)45(43,44)29-21-15-26(16-22-29)33(40)38(28-19-17-27(18-20-28)36(3,4)5)23-10-24-39-34(41)30-13-8-11-25-12-9-14-31(32(25)30)35(39)42/h8-9,11-22H,6-7,10,23-24H2,1-5H3
InChIKeyZRRLMHZNGRDMNP-UHFFFAOYSA-N
XLogP6.50
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(diethylsulfamoyl)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-ethoxyphenyl)benzamide
CID 3383532
4-(diethylsulfamoyl)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(3-methylphenyl)benzamide
CID 3914689
4-tert-butyl-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methylphenyl)benzamide
CID 3981151
N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide
CID 3918544
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide
CID 4222452
3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide
CID 4017285
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-methoxy-N-(4-methylphenyl)benzamide
CID 4013315
(4-tert-butylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3508658
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 3423087
2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide
CID 46496504
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 141299270
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide
CID 4036482

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide (CID 3938824) is N-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide?
The InChIKey is ZRRLMHZNGRDMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O5S/c1-6-37(7-2)45(43,44)29-21-15-26(16-22-29)33(40)38(28-19-17-27(18-20-28)36(3,4)5)23-10-24-39-34(41)30-13-8-11-25-12-9-14-31(32(25)30)35(39)42/h8-9,11-22H,6-7,10,23-24H2,1-5H3.
What are the key properties of N-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide?
N-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide has a molecular weight of 625.79 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide is sourced from PubChem (CID 3938824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).