methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate

C18H22N4O10S3 — CID 160838474

About methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate

methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate (PubChem CID 160838474) has the molecular formula C18H22N4O10S3 and a molecular weight of 550.59 g/mol. Its IUPAC name is methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate
• PubChem CID: 160838474
• Molecular Formula: C18H22N4O10S3
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.05
• IUPAC Name: methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate
• SMILES: COS(=O)(=O)c1cc(/N=N/c2ccc(S(=O)(=O)CCCOS(=O)(=O)O)cc2)c(NC(C)=O)cc1N
• InChI: InChI=1S/C18H22N4O10S3/c1-12(23)20-16-10-15(19)18(34(26,27)31-2)11-17(16)22-21-13-4-6-14(7-5-13)33(24,25)9-3-8-32-35(28,29)30/h4-7,10-11H,3,8-9,19H2,1-2H3,(H,20,23)(H,28,29,30)/b22-21+
• InChIKey: CIMIOPKUZVDTAW-QURGRASLSA-N
• XLogP: 1.96
• TPSA: 220.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The IUPAC name of methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate (CID 160838474) is methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate.

What is the SMILES notation for methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The canonical SMILES for methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate is COS(=O)(=O)c1cc(/N=N/c2ccc(S(=O)(=O)CCCOS(=O)(=O)O)cc2)c(NC(C)=O)cc1N.

What is the InChIKey of methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The InChIKey is CIMIOPKUZVDTAW-QURGRASLSA-N. The full InChI is InChI=1S/C18H22N4O10S3/c1-12(23)20-16-10-15(19)18(34(26,27)31-2)11-17(16)22-21-13-4-6-14(7-5-13)33(24,25)9-3-8-32-35(28,29)30/h4-7,10-11H,3,8-9,19H2,1-2H3,(H,20,23)(H,28,29,30)/b22-21+.

What are the key properties of methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate?

methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate has a molecular weight of 550.59 g/mol, XLogP of 1.96, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 160838474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).