About N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide (PubChem CID 513426) has the molecular formula C31H41N5O6S
and a molecular weight of 611.77 g/mol. Its IUPAC name is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide.
Molecular Properties
| Compound Name | N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide |
|---|
| PubChem CID | 513426 |
|---|
| Molecular Formula | C31H41N5O6S |
|---|
| Molecular Weight | 611.77 g/mol |
|---|
| Exact Mass | 611.28 |
|---|
| IUPAC Name | N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide |
|---|
| SMILES | CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc([N+](=O)[O-])c1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |
|---|
| InChI | InChI=1S/C31H41N5O6S/c1-24(2)20-35(43(41,42)30-16-14-26(32)15-17-30)29(23-37)12-6-7-18-33-31(38)22-34(27-10-4-3-5-11-27)21-25-9-8-13-28(19-25)36(39)40/h3-5,8-11,13-17,19,24,29,37H,6-7,12,18,20-23,32H2,1-2H3,(H,33,38)/t29-/m0/s1 |
|---|
| InChIKey | HNWZJOSYFBXZFH-LJAQVGFWSA-N |
|---|
| XLogP | 4.18 |
|---|
| TPSA | 159.11 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 17 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 611.77 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]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-[(3-nitrophenyl)methyl]anilino]acetamide?
The IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide (CID 513426) is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide.
What is the SMILES notation for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide?
The canonical SMILES for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide is CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc([N+](=O)[O-])c1)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-[(3-nitrophenyl)methyl]anilino]acetamide?
The InChIKey is HNWZJOSYFBXZFH-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H41N5O6S/c1-24(2)20-35(43(41,42)30-16-14-26(32)15-17-30)29(23-37)12-6-7-18-33-31(38)22-34(27-10-4-3-5-11-27)21-25-9-8-13-28(19-25)36(39)40/h3-5,8-11,13-17,19,24,29,37H,6-7,12,18,20-23,32H2,1-2H3,(H,33,38)/t29-/m0/s1.
What are the key properties of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide?
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide has a molecular weight of 611.77 g/mol, XLogP of 4.18, 17 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(3-nitrophenyl)methyl]anilino]acetamide is sourced from PubChem (CID 513426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).