About 2-[[6-(1-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]butane-1-sulfonate
2-[[6-(1-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]butane-1-sulfonate (PubChem CID 72657229) has the molecular formula C35H44N4O5S2
and a molecular weight of 664.89 g/mol. Its IUPAC name is 2-[[6-(1-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]butane-1-sulfonate.
Molecular Properties
| Compound Name | 2-[[6-(1-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]butane-1-sulfonate |
|---|
| PubChem CID | 72657229 |
|---|
| Molecular Formula | C35H44N4O5S2 |
|---|
| Molecular Weight | 664.89 g/mol |
|---|
| Exact Mass | 664.28 |
|---|
| IUPAC Name | 2-[[6-(1-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]butane-1-sulfonate |
|---|
| SMILES | [C-]#[N+]C(C#N)=C(C)c1ccc2cc(N(C)CCOS(=O)(=O)CCCCS(=O)(=O)NCc3ccc(CC(CC)CC)cc3)ccc2c1 |
|---|
| InChI | InChI=1S/C35H44N4O5S2/c1-6-28(7-2)22-29-10-12-30(13-11-29)26-38-45(40,41)20-8-9-21-46(42,43)44-19-18-39(5)34-17-16-32-23-31(14-15-33(32)24-34)27(3)35(25-36)37-4/h10-17,23-24,28,38H,6-9,18-22,26H2,1-3,5H3 |
|---|
| InChIKey | VNSVRBQZKATTSG-UHFFFAOYSA-N |
|---|
| XLogP | 6.67 |
|---|
| TPSA | 120.93 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 18 |
|---|
| Heavy Atoms | 46 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 664.89 |
| LogP ≤ 5 | 6.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
|---|
Analyze 2-[[6-(1-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]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-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]butane-1-sulfonate?
The IUPAC name of 2-[[6-(1-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]butane-1-sulfonate (CID 72657229) is 2-[[6-(1-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]butane-1-sulfonate.
What is the SMILES notation for 2-[[6-(1-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]butane-1-sulfonate?
The canonical SMILES for 2-[[6-(1-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]butane-1-sulfonate is [C-]#[N+]C(C#N)=C(C)c1ccc2cc(N(C)CCOS(=O)(=O)CCCCS(=O)(=O)NCc3ccc(CC(CC)CC)cc3)ccc2c1.
What is the InChIKey of 2-[[6-(1-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]butane-1-sulfonate?
The InChIKey is VNSVRBQZKATTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O5S2/c1-6-28(7-2)22-29-10-12-30(13-11-29)26-38-45(40,41)20-8-9-21-46(42,43)44-19-18-39(5)34-17-16-32-23-31(14-15-33(32)24-34)27(3)35(25-36)37-4/h10-17,23-24,28,38H,6-9,18-22,26H2,1-3,5H3.
What are the key properties of 2-[[6-(1-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]butane-1-sulfonate?
2-[[6-(1-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]butane-1-sulfonate has a molecular weight of 664.89 g/mol, XLogP of 6.67, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1-cyano-1-isocyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4-[[4-(2-ethylbutyl)phenyl]methylsulfamoyl]butane-1-sulfonate is sourced from PubChem (CID 72657229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).