4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate

C20H20N2O6S — CID 36707218

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N2O6S/c1-21-29(26,27)15-10-8-14(9-11-15)20(25)28-13-5-4-12-22-18(23)16-6-2-3-7-17(16)19(22)24/h2-3,6-11,21H,4-5,12-13H2,1H3
InChIKeyZMEFCKMNQOKHCX-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.83
Rot. Bonds8

About 4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate

4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate (PubChem CID 36707218) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate
PubChem CID36707218
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N2O6S/c1-21-29(26,27)15-10-8-14(9-11-15)20(25)28-13-5-4-12-22-18(23)16-6-2-3-7-17(16)19(22)24/h2-3,6-11,21H,4-5,12-13H2,1H3
InChIKeyZMEFCKMNQOKHCX-UHFFFAOYSA-N
XLogP1.83
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(ethylsulfamoyl)benzoate
CID 8568285
3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564795
3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55459390
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate
CID 46535308
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169158
3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55492493
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate (CID 36707218) is 4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate?
The InChIKey is ZMEFCKMNQOKHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-21-29(26,27)15-10-8-14(9-11-15)20(25)28-13-5-4-12-22-18(23)16-6-2-3-7-17(16)19(22)24/h2-3,6-11,21H,4-5,12-13H2,1H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate?
4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate has a molecular weight of 416.46 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate is sourced from PubChem (CID 36707218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).