About 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate
2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate (PubChem CID 134838012) has the molecular formula C24H30N4O5S2
and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate.
Molecular Properties
| Compound Name | 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate |
|---|
| PubChem CID | 134838012 |
|---|
| Molecular Formula | C24H30N4O5S2 |
|---|
| Molecular Weight | 518.66 g/mol |
|---|
| Exact Mass | 518.17 |
|---|
| IUPAC Name | 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate |
|---|
| SMILES | CCNS(=O)(=O)CCCCS(=O)(=O)OCCN(C)c1ccc2cc(C(C)=C(C#N)C#N)ccc2c1 |
|---|
| InChI | InChI=1S/C24H30N4O5S2/c1-4-27-34(29,30)13-5-6-14-35(31,32)33-12-11-28(3)24-10-9-21-15-20(7-8-22(21)16-24)19(2)23(17-25)18-26/h7-10,15-16,27H,4-6,11-14H2,1-3H3 |
|---|
| InChIKey | YLQXEZJIXCNKRZ-UHFFFAOYSA-N |
|---|
| XLogP | 3.16 |
|---|
| TPSA | 140.36 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 518.66 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
|---|
Analyze 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate?
The IUPAC name of 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate (CID 134838012) is 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate.
What is the SMILES notation for 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate?
The canonical SMILES for 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate is CCNS(=O)(=O)CCCCS(=O)(=O)OCCN(C)c1ccc2cc(C(C)=C(C#N)C#N)ccc2c1.
What is the InChIKey of 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate?
The InChIKey is YLQXEZJIXCNKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S2/c1-4-27-34(29,30)13-5-6-14-35(31,32)33-12-11-28(3)24-10-9-21-15-20(7-8-22(21)16-24)19(2)23(17-25)18-26/h7-10,15-16,27H,4-6,11-14H2,1-3H3.
What are the key properties of 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate?
2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate has a molecular weight of 518.66 g/mol, XLogP of 3.16, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-(ethylsulfamoyl)butane-1-sulfonate is sourced from PubChem (CID 134838012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).