disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate

C20H22N2Na2O10S3 — CID 140612051

About disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate

disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 140612051) has the molecular formula C20H22N2Na2O10S3 and a molecular weight of 592.58 g/mol. Its IUPAC name is disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
• PubChem CID: 140612051
• Molecular Formula: C20H22N2Na2O10S3
• Molecular Weight: 592.58 g/mol
• Exact Mass: 592.02
• IUPAC Name: disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
• SMILES: COCC(=O)Nc1ccc(/C=C/c2ccc(NS(=O)(=O)C(C)C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
• InChI: InChI=1S/C20H24N2O10S3.2Na/c1-13(2)33(24,25)22-17-9-7-15(19(11-17)35(29,30)31)5-4-14-6-8-16(21-20(23)12-32-3)10-18(14)34(26,27)28;;/h4-11,13,22H,12H2,1-3H3,(H,21,23)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2/b5-4+
• InChIKey: AGUVSZDXPDNVRZ-SFKRKKMESA-L
• XLogP: -4.59
• TPSA: 198.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	-4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The IUPAC name of disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 140612051) is disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate.

What is the SMILES notation for disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The canonical SMILES for disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate is COCC(=O)Nc1ccc(/C=C/c2ccc(NS(=O)(=O)C(C)C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].

What is the InChIKey of disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The InChIKey is AGUVSZDXPDNVRZ-SFKRKKMESA-L. The full InChI is InChI=1S/C20H24N2O10S3.2Na/c1-13(2)33(24,25)22-17-9-7-15(19(11-17)35(29,30)31)5-4-14-6-8-16(21-20(23)12-32-3)10-18(14)34(26,27)28;;/h4-11,13,22H,12H2,1-3H3,(H,21,23)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2/b5-4+;;.

What are the key properties of disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate?

disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 592.58 g/mol, XLogP of -4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 140612051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).