3-Amino-4-methyl-5-[(3-nitrobenzoyl)amino]benzenesulfonic acid

Base Information

• Chemical Name: 3-Amino-4-methyl-5-[(3-nitrobenzoyl)amino]benzenesulfonic acid
• CAS No.: 5401-86-5
• Molecular Formula: C14H13N3O6S
• Molecular Weight: 351.33
• NSC Number: 5000
• UNII: G9DL9GPE8N
• DSSTox Substance ID: DTXSID3063839
• Nikkaji Number: J421.764K
• Wikidata: Q81991046
• ChEMBL ID: CHEMBL1720785
• Mol file: 5401-86-5.mol

Synonyms:5401-86-5;3-Amino-4-methyl-5-[(3-nitrobenzoyl)amino]benzenesulfonic acid;3-Amino-5-(m-nitrobenzamide)-p-toluenesulfonic acid;MLS002637785;Benzenesulfonic acid, 3-amino-4-methyl-5-[(3-nitrobenzoyl)amino]-;NSC 5000;NSC-5000;3-Amino-4-methyl-5-((3-nitrobenzoyl)amino)benzenesulfonic acid;Benzenesulfonic acid, 3-amino-4-methyl-5-((3-nitrobenzoyl)amino)-;NSC5000;G9DL9GPE8N;CHEMBL1720785;DTXSID3063839;HMS3085A21;SMR001547302

Chemical Property of 3-Amino-4-methyl-5-[(3-nitrobenzoyl)amino]benzenesulfonic acid

Chemical Property:

• PSA: 163.69000
• Density: 1.586g/cm³
• LogP: 4.24260
• XLogP3: 1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 351.05250632
• Heavy Atom Count: 24
• Complexity: 584

Purity/Quality:

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])S(=O)(=O)O)N

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