About 4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid (PubChem CID 150943844) has the molecular formula C27H29N5O6S
and a molecular weight of 551.63 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid |
|---|
| PubChem CID | 150943844 |
|---|
| Molecular Formula | C27H29N5O6S |
|---|
| Molecular Weight | 551.63 g/mol |
|---|
| Exact Mass | 551.18 |
|---|
| IUPAC Name | 4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid |
|---|
| SMILES | CN(c1c(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C(=O)O)c(O)c1CC=O)C1CCCCC1 |
|---|
| InChI | InChI=1S/C27H29N5O6S/c1-32(19-7-3-2-4-8-19)25-21(14-16-33)26(34)22(27(35)36)17-23(25)30-29-18-10-12-20(13-11-18)39(37,38)31-24-9-5-6-15-28-24/h5-6,9-13,15-17,19,34H,2-4,7-8,14H2,1H3,(H,28,31)(H,35,36)/b30-29+ |
|---|
| InChIKey | LIPVVEJDBVUNSE-QVIHXGFCSA-N |
|---|
| XLogP | 5.21 |
|---|
| TPSA | 161.62 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 551.63 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
|---|
Analyze 4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid 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 4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid (CID 150943844) is 4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid is CN(c1c(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C(=O)O)c(O)c1CC=O)C1CCCCC1.
What is the InChIKey of 4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?
The InChIKey is LIPVVEJDBVUNSE-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H29N5O6S/c1-32(19-7-3-2-4-8-19)25-21(14-16-33)26(34)22(27(35)36)17-23(25)30-29-18-10-12-20(13-11-18)39(37,38)31-24-9-5-6-15-28-24/h5-6,9-13,15-17,19,34H,2-4,7-8,14H2,1H3,(H,28,31)(H,35,36)/b30-29+.
What are the key properties of 4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?
4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid has a molecular weight of 551.63 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 150943844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).