About N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-1-sulfonamide
N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-1-sulfonamide (PubChem CID 42724231) has the molecular formula C34H38N4O3S
and a molecular weight of 582.77 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-1-sulfonamide.
Molecular Properties
| Compound Name | N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-1-sulfonamide |
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| PubChem CID | 42724231 |
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| Molecular Formula | C34H38N4O3S |
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| Molecular Weight | 582.77 g/mol |
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| Exact Mass | 582.27 |
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| IUPAC Name | N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-1-sulfonamide |
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| SMILES | COc1cc(NC(C)CCCN(Cc2ccc(N(C)C)cc2)S(=O)(=O)c2cccc3ccccc23)c2ncccc2c1 |
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| InChI | InChI=1S/C34H38N4O3S/c1-25(36-32-23-30(41-4)22-28-13-8-20-35-34(28)32)10-9-21-38(24-26-16-18-29(19-17-26)37(2)3)42(39,40)33-15-7-12-27-11-5-6-14-31(27)33/h5-8,11-20,22-23,25,36H,9-10,21,24H2,1-4H3 |
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| InChIKey | QBIQKSVJYQNCAA-UHFFFAOYSA-N |
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| XLogP | 6.93 |
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| TPSA | 74.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.77 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-1-sulfonamide (CID 42724231) is N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-1-sulfonamide is COc1cc(NC(C)CCCN(Cc2ccc(N(C)C)cc2)S(=O)(=O)c2cccc3ccccc23)c2ncccc2c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-1-sulfonamide?
The InChIKey is QBIQKSVJYQNCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O3S/c1-25(36-32-23-30(41-4)22-28-13-8-20-35-34(28)32)10-9-21-38(24-26-16-18-29(19-17-26)37(2)3)42(39,40)33-15-7-12-27-11-5-6-14-31(27)33/h5-8,11-20,22-23,25,36H,9-10,21,24H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-1-sulfonamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-1-sulfonamide has a molecular weight of 582.77 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 42724231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).