3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate

C18H19N3O6S — CID 55459390

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)n(C)c1
InChIInChI=1S/C18H19N3O6S/c1-19-28(25,26)12-10-15(20(2)11-12)18(24)27-9-5-8-21-16(22)13-6-3-4-7-14(13)17(21)23/h3-4,6-7,10-11,19H,5,8-9H2,1-2H3
InChIKeyODOHJVQCEVOVDH-UHFFFAOYSA-N
MW405.43 g/mol
LogP0.78
Rot. Bonds7

About 3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate

3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate (PubChem CID 55459390) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
PubChem CID55459390
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)n(C)c1
InChIInChI=1S/C18H19N3O6S/c1-19-28(25,26)12-10-15(20(2)11-12)18(24)27-9-5-8-21-16(22)13-6-3-4-7-14(13)17(21)23/h3-4,6-7,10-11,19H,5,8-9H2,1-2H3
InChIKeyODOHJVQCEVOVDH-UHFFFAOYSA-N
XLogP0.78
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 50.78
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'}

Analyze 3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate 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

4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate
CID 36707218
4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate
CID 46535308
O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate
CID 110495110
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 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55492493
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 1-methylpyrazole-4-carboxylate
CID 16575759
3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate
CID 32561901
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 33321852
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate (CID 55459390) is 3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate is CNS(=O)(=O)c1cc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)n(C)c1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The InChIKey is ODOHJVQCEVOVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-19-28(25,26)12-10-15(20(2)11-12)18(24)27-9-5-8-21-16(22)13-6-3-4-7-14(13)17(21)23/h3-4,6-7,10-11,19H,5,8-9H2,1-2H3.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 0.78, 7 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 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 55459390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).