About 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide
2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide (PubChem CID 136500297) has the molecular formula C30H32N4O4S
and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide.
Molecular Properties
| Compound Name | 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide |
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| PubChem CID | 136500297 |
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| Molecular Formula | C30H32N4O4S |
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| Molecular Weight | 544.68 g/mol |
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| Exact Mass | 544.21 |
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| IUPAC Name | 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide |
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| SMILES | CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)C(C)(C)C)ccc1/N=N/c1c(N)ccc2cc(C)cc(O)c12 |
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| InChI | InChI=1S/C30H32N4O4S/c1-6-34(22-10-8-7-9-11-22)39(37,38)26-18-21(29(36)30(3,4)5)13-15-24(26)32-33-28-23(31)14-12-20-16-19(2)17-25(35)27(20)28/h7-18,35H,6,31H2,1-5H3/b33-32+ |
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| InChIKey | FSMMJWHKQHRREJ-ULIFNZDWSA-N |
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| XLogP | 7.30 |
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| TPSA | 125.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.68 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide?
The IUPAC name of 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide (CID 136500297) is 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)C(C)(C)C)ccc1/N=N/c1c(N)ccc2cc(C)cc(O)c12.
What is the InChIKey of 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide?
The InChIKey is FSMMJWHKQHRREJ-ULIFNZDWSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-6-34(22-10-8-7-9-11-22)39(37,38)26-18-21(29(36)30(3,4)5)13-15-24(26)32-33-28-23(31)14-12-20-16-19(2)17-25(35)27(20)28/h7-18,35H,6,31H2,1-5H3/b33-32+.
What are the key properties of 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide?
2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide has a molecular weight of 544.68 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 136500297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).