About N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-(2-phenylethyl)anilino]acetamide
N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-(2-phenylethyl)anilino]acetamide (PubChem CID 508682) has the molecular formula C33H45N3O4S
and a molecular weight of 579.81 g/mol. Its IUPAC name is N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-(2-phenylethyl)anilino]acetamide.
Molecular Properties
| Compound Name | N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-(2-phenylethyl)anilino]acetamide |
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| PubChem CID | 508682 |
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| Molecular Formula | C33H45N3O4S |
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| Molecular Weight | 579.81 g/mol |
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| Exact Mass | 579.31 |
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| IUPAC Name | N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-(2-phenylethyl)anilino]acetamide |
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| SMILES | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(CCc2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C33H45N3O4S/c1-27(2)24-36(41(39,40)32-19-17-28(3)18-20-32)31(26-37)16-10-11-22-34-33(38)25-35(30-14-8-5-9-15-30)23-21-29-12-6-4-7-13-29/h4-9,12-15,17-20,27,31,37H,10-11,16,21-26H2,1-3H3,(H,34,38)/t31-/m0/s1 |
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| InChIKey | ZDTGEVPZODCFNI-HKBQPEDESA-N |
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| XLogP | 5.04 |
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| TPSA | 89.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.81 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-(2-phenylethyl)anilino]acetamide?
The IUPAC name of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-(2-phenylethyl)anilino]acetamide (CID 508682) is N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-(2-phenylethyl)anilino]acetamide.
What is the SMILES notation for N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-(2-phenylethyl)anilino]acetamide?
The canonical SMILES for N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-(2-phenylethyl)anilino]acetamide is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(CCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-(2-phenylethyl)anilino]acetamide?
The InChIKey is ZDTGEVPZODCFNI-HKBQPEDESA-N. The full InChI is InChI=1S/C33H45N3O4S/c1-27(2)24-36(41(39,40)32-19-17-28(3)18-20-32)31(26-37)16-10-11-22-34-33(38)25-35(30-14-8-5-9-15-30)23-21-29-12-6-4-7-13-29/h4-9,12-15,17-20,27,31,37H,10-11,16,21-26H2,1-3H3,(H,34,38)/t31-/m0/s1.
What are the key properties of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-(2-phenylethyl)anilino]acetamide?
N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-(2-phenylethyl)anilino]acetamide has a molecular weight of 579.81 g/mol, XLogP of 5.04, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-(2-phenylethyl)anilino]acetamide is sourced from PubChem (CID 508682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).