disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate

C16H16N4Na2O10S3 — CID 59794906

About disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate

disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate (PubChem CID 59794906) has the molecular formula C16H16N4Na2O10S3 and a molecular weight of 566.50 g/mol. Its IUPAC name is disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
• PubChem CID: 59794906
• Molecular Formula: C16H16N4Na2O10S3
• Molecular Weight: 566.50 g/mol
• Exact Mass: 565.98
• IUPAC Name: disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
• SMILES: CC(=O)Nc1cc(N)c(S(=O)(=O)[O-])cc1/N=N/c1ccc(S(=O)(=O)CCOSOO[O-])cc1.[Na+].[Na+]
• InChI: InChI=1S/C16H18N4O10S3.2Na/c1-10(21)18-14-8-13(17)16(33(25,26)27)9-15(14)20-19-11-2-4-12(5-3-11)32(23,24)7-6-28-31-30-29-22;;/h2-5,8-9,22H,6-7,17H2,1H3,(H,18,21)(H,25,26,27);;/q;2*+1/p-2/b20-19+
• InChIKey: GHIGKVTULCMPIU-LLIZZRELSA-L
• XLogP: -4.87
• TPSA: 221.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.50
LogP ≤ 5	-4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The IUPAC name of disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate (CID 59794906) is disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate.

What is the SMILES notation for disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The canonical SMILES for disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate is CC(=O)Nc1cc(N)c(S(=O)(=O)[O-])cc1/N=N/c1ccc(S(=O)(=O)CCOSOO[O-])cc1.[Na+].[Na+].

What is the InChIKey of disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The InChIKey is GHIGKVTULCMPIU-LLIZZRELSA-L. The full InChI is InChI=1S/C16H18N4O10S3.2Na/c1-10(21)18-14-8-13(17)16(33(25,26)27)9-15(14)20-19-11-2-4-12(5-3-11)32(23,24)7-6-28-31-30-29-22;;/h2-5,8-9,22H,6-7,17H2,1H3,(H,18,21)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;.

What are the key properties of disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate has a molecular weight of 566.50 g/mol, XLogP of -4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 59794906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).