About 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]phenyl]propanoic acid
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]phenyl]propanoic acid (PubChem CID 18616208) has the molecular formula C30H37ClN2O5S
and a molecular weight of 573.16 g/mol. Its IUPAC name is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]phenyl]propanoic acid |
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| PubChem CID | 18616208 |
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| Molecular Formula | C30H37ClN2O5S |
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| Molecular Weight | 573.16 g/mol |
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| Exact Mass | 572.21 |
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| IUPAC Name | 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]phenyl]propanoic acid |
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| SMILES | CN(C)CCCOc1ccccc1CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1 |
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| InChI | InChI=1S/C30H37ClN2O5S/c1-33(2)18-5-19-38-29-7-4-3-6-26(29)10-8-23-20-24(9-15-30(34)35)22-25(21-23)16-17-32-39(36,37)28-13-11-27(31)12-14-28/h3-4,6-7,11-14,20-22,32H,5,8-10,15-19H2,1-2H3,(H,34,35) |
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| InChIKey | OGGCYQKPNONLJU-UHFFFAOYSA-N |
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| XLogP | 4.99 |
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| TPSA | 95.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 573.16 |
| LogP ≤ 5 | 4.99 |
| 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 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]phenyl]propanoic acid (CID 18616208) is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]phenyl]propanoic acid is CN(C)CCCOc1ccccc1CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]phenyl]propanoic acid?
The InChIKey is OGGCYQKPNONLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN2O5S/c1-33(2)18-5-19-38-29-7-4-3-6-26(29)10-8-23-20-24(9-15-30(34)35)22-25(21-23)16-17-32-39(36,37)28-13-11-27(31)12-14-28/h3-4,6-7,11-14,20-22,32H,5,8-10,15-19H2,1-2H3,(H,34,35).
What are the key properties of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]phenyl]propanoic acid?
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]phenyl]propanoic acid has a molecular weight of 573.16 g/mol, XLogP of 4.99, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 18616208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).