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

C20H22N2O10S2 — CID 89315900

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

5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 89315900) has the molecular formula C20H22N2O10S2 and a molecular weight of 514.53 g/mol. Its IUPAC name is 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 89315900
• Molecular Formula: C20H22N2O10S2
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.07
• IUPAC Name: 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: COCC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)COC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C20H22N2O10S2/c1-31-11-19(23)21-15-7-5-13(17(9-15)33(25,26)27)3-4-14-6-8-16(22-20(24)12-32-2)10-18(14)34(28,29)30/h3-10H,11-12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)/b4-3+
• InChIKey: OUBYWQOQPZGHTL-ONEGZZNKSA-N
• XLogP: 1.52
• TPSA: 185.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 89315900) is 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

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

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

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

The InChIKey is OUBYWQOQPZGHTL-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H22N2O10S2/c1-31-11-19(23)21-15-7-5-13(17(9-15)33(25,26)27)3-4-14-6-8-16(22-20(24)12-32-2)10-18(14)34(28,29)30/h3-10H,11-12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)/b4-3+.

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

5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 514.53 g/mol, XLogP of 1.52, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 89315900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).