About N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-fluorophenyl)methyl]anilino]acetamide
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-fluorophenyl)methyl]anilino]acetamide (PubChem CID 513430) has the molecular formula C31H41FN4O4S
and a molecular weight of 584.76 g/mol. Its IUPAC name is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-fluorophenyl)methyl]anilino]acetamide.
Molecular Properties
| Compound Name | N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-fluorophenyl)methyl]anilino]acetamide |
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| PubChem CID | 513430 |
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| Molecular Formula | C31H41FN4O4S |
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| Molecular Weight | 584.76 g/mol |
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| Exact Mass | 584.28 |
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| IUPAC Name | N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-fluorophenyl)methyl]anilino]acetamide |
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| SMILES | CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccc(F)cc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |
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| InChI | InChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)30-17-15-27(33)16-18-30)29(23-37)10-6-7-19-34-31(38)22-35(28-8-4-3-5-9-28)21-25-11-13-26(32)14-12-25/h3-5,8-9,11-18,24,29,37H,6-7,10,19-23,33H2,1-2H3,(H,34,38)/t29-/m0/s1 |
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| InChIKey | MEMWZEJKDLLITJ-LJAQVGFWSA-N |
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| XLogP | 4.41 |
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| TPSA | 115.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 584.76 |
| LogP ≤ 5 | 4.41 |
| 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'} |
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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-fluorophenyl)methyl]anilino]acetamide?
The IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-fluorophenyl)methyl]anilino]acetamide (CID 513430) is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-fluorophenyl)methyl]anilino]acetamide.
What is the SMILES notation for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-fluorophenyl)methyl]anilino]acetamide?
The canonical SMILES for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-fluorophenyl)methyl]anilino]acetamide is CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccc(F)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-fluorophenyl)methyl]anilino]acetamide?
The InChIKey is MEMWZEJKDLLITJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)30-17-15-27(33)16-18-30)29(23-37)10-6-7-19-34-31(38)22-35(28-8-4-3-5-9-28)21-25-11-13-26(32)14-12-25/h3-5,8-9,11-18,24,29,37H,6-7,10,19-23,33H2,1-2H3,(H,34,38)/t29-/m0/s1.
What are the key properties of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-fluorophenyl)methyl]anilino]acetamide?
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-fluorophenyl)methyl]anilino]acetamide has a molecular weight of 584.76 g/mol, XLogP of 4.41, 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-[(4-fluorophenyl)methyl]anilino]acetamide is sourced from PubChem (CID 513430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).