About N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide (PubChem CID 508704) has the molecular formula C31H42N4O4S
and a molecular weight of 566.77 g/mol. Its IUPAC name is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide.
Molecular Properties
| Compound Name | N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide |
|---|
| PubChem CID | 508704 |
|---|
| Molecular Formula | C31H42N4O4S |
|---|
| Molecular Weight | 566.77 g/mol |
|---|
| Exact Mass | 566.29 |
|---|
| IUPAC Name | N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide |
|---|
| SMILES | CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |
|---|
| InChI | InChI=1S/C31H42N4O4S/c1-25(2)21-35(40(38,39)30-18-16-27(32)17-19-30)29(24-36)15-9-10-20-33-31(37)23-34(28-13-7-4-8-14-28)22-26-11-5-3-6-12-26/h3-8,11-14,16-19,25,29,36H,9-10,15,20-24,32H2,1-2H3,(H,33,37)/t29-/m0/s1 |
|---|
| InChIKey | NPPRMIZPWNCEAK-LJAQVGFWSA-N |
|---|
| XLogP | 4.27 |
|---|
| TPSA | 115.97 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 566.77 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Analyze N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide 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 N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide?
The IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide (CID 508704) is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide.
What is the SMILES notation for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide?
The canonical SMILES for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide is CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide?
The InChIKey is NPPRMIZPWNCEAK-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H42N4O4S/c1-25(2)21-35(40(38,39)30-18-16-27(32)17-19-30)29(24-36)15-9-10-20-33-31(37)23-34(28-13-7-4-8-14-28)22-26-11-5-3-6-12-26/h3-8,11-14,16-19,25,29,36H,9-10,15,20-24,32H2,1-2H3,(H,33,37)/t29-/m0/s1.
What are the key properties of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide?
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide has a molecular weight of 566.77 g/mol, XLogP of 4.27, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide is sourced from PubChem (CID 508704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).