3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate

C23H26N2O7S — CID 55492493

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C23H26N2O7S/c1-23(2,3)24-33(29,30)19-14-15(10-11-18(19)31-4)22(28)32-13-7-12-25-20(26)16-8-5-6-9-17(16)21(25)27/h5-6,8-11,14,24H,7,12-13H2,1-4H3
InChIKeyQKQQNXCZKLKEFW-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.62
Rot. Bonds8

About 3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate

3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate (PubChem CID 55492493) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
PubChem CID55492493
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C23H26N2O7S/c1-23(2,3)24-33(29,30)19-14-15(10-11-18(19)31-4)22(28)32-13-7-12-25-20(26)16-8-5-6-9-17(16)21(25)27/h5-6,8-11,14,24H,7,12-13H2,1-4H3
InChIKeyQKQQNXCZKLKEFW-UHFFFAOYSA-N
XLogP2.62
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55473339
2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
CID 7991343
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid
CID 71561775
4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate
CID 36707218
2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194690
3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
CID 71561776
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
(2-oxo-2-propan-2-yloxyethyl) 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46544375
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46792069
4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate
CID 16523429
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(ethylsulfamoyl)benzoate
CID 8568285

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate (CID 55492493) is 3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The InChIKey is QKQQNXCZKLKEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-23(2,3)24-33(29,30)19-14-15(10-11-18(19)31-4)22(28)32-13-7-12-25-20(26)16-8-5-6-9-17(16)21(25)27/h5-6,8-11,14,24H,7,12-13H2,1-4H3.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate has a molecular weight of 474.54 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 55492493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).