2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide

C30H32N4O4S — CID 136500297

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
• PubChem CID: 136500297
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-(2,2-dimethylpropanoyl)-N-ethyl-N-phenylbenzenesulfonamide
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)C(C)(C)C)ccc1/N=N/c1c(N)ccc2cc(C)cc(O)c12
• 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+
• InChIKey: FSMMJWHKQHRREJ-ULIFNZDWSA-N
• XLogP: 7.30
• TPSA: 125.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).