sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C19H20N2NaO9S2+ — CID 71486826

About sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 71486826) has the molecular formula C19H20N2NaO9S2+ and a molecular weight of 507.50 g/mol. Its IUPAC name is sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 71486826
• Molecular Formula: C19H20N2NaO9S2+
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.05
• IUPAC Name: sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: COCC(=O)Nc1ccc(/C=C/c2ccc(NC(C)=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
• InChI: InChI=1S/C19H20N2O9S2.Na/c1-12(22)20-15-7-5-13(17(9-15)31(24,25)26)3-4-14-6-8-16(21-19(23)11-30-2)10-18(14)32(27,28)29;/h3-10H,11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25,26)(H,27,28,29);/q;+1/b4-3+
• InChIKey: BGEIJNAOAZRSOB-BJILWQEISA-N
• XLogP: -1.10
• TPSA: 176.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 71486826) is sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is COCC(=O)Nc1ccc(/C=C/c2ccc(NC(C)=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+].

What is the InChIKey of sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is BGEIJNAOAZRSOB-BJILWQEISA-N. The full InChI is InChI=1S/C19H20N2O9S2.Na/c1-12(22)20-15-7-5-13(17(9-15)31(24,25)26)3-4-14-6-8-16(21-19(23)11-30-2)10-18(14)32(27,28)29;/h3-10H,11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25,26)(H,27,28,29);/q;+1/b4-3+;.

What are the key properties of sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 507.50 g/mol, XLogP of -1.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 71486826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).