About N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-nitrophenyl)methyl]anilino]acetamide
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-nitrophenyl)methyl]anilino]acetamide (PubChem CID 513424) 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-[(4-nitrophenyl)methyl]anilino]acetamide.
Molecular Properties
| Compound Name | N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-nitrophenyl)methyl]anilino]acetamide |
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| PubChem CID | 513424 |
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| Molecular Formula | C31H41N5O6S |
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| Molecular Weight | 611.77 g/mol |
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| Exact Mass | 611.28 |
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| IUPAC Name | N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-nitrophenyl)methyl]anilino]acetamide |
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| SMILES | CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |
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| InChI | InChI=1S/C31H41N5O6S/c1-24(2)20-35(43(41,42)30-17-13-26(32)14-18-30)29(23-37)10-6-7-19-33-31(38)22-34(27-8-4-3-5-9-27)21-25-11-15-28(16-12-25)36(39)40/h3-5,8-9,11-18,24,29,37H,6-7,10,19-23,32H2,1-2H3,(H,33,38)/t29-/m0/s1 |
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| InChIKey | KDHQYDMSHOTGOD-LJAQVGFWSA-N |
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| XLogP | 4.18 |
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| TPSA | 159.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-nitrophenyl)methyl]anilino]acetamide?
The IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-nitrophenyl)methyl]anilino]acetamide (CID 513424) is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-nitrophenyl)methyl]anilino]acetamide.
What is the SMILES notation for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-nitrophenyl)methyl]anilino]acetamide?
The canonical SMILES for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-nitrophenyl)methyl]anilino]acetamide is CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccc([N+](=O)[O-])cc1)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-[(4-nitrophenyl)methyl]anilino]acetamide?
The InChIKey is KDHQYDMSHOTGOD-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H41N5O6S/c1-24(2)20-35(43(41,42)30-17-13-26(32)14-18-30)29(23-37)10-6-7-19-33-31(38)22-34(27-8-4-3-5-9-27)21-25-11-15-28(16-12-25)36(39)40/h3-5,8-9,11-18,24,29,37H,6-7,10,19-23,32H2,1-2H3,(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-[(4-nitrophenyl)methyl]anilino]acetamide?
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-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-[(4-nitrophenyl)methyl]anilino]acetamide is sourced from PubChem (CID 513424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).