disodium;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate

C20H20N2Na2O10S3 — CID 159510163

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

disodium;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate (PubChem CID 159510163) has the molecular formula C20H20N2Na2O10S3 and a molecular weight of 590.57 g/mol. Its IUPAC name is disodium;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate
• PubChem CID: 159510163
• Molecular Formula: C20H20N2Na2O10S3
• Molecular Weight: 590.57 g/mol
• Exact Mass: 590.01
• IUPAC Name: disodium;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate
• SMILES: COCC(=O)Nc1ccc(C=Cc2ccc(NS(=O)(=O)C3CC3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
• InChI: InChI=1S/C20H22N2O10S3.2Na/c1-32-12-20(23)21-15-6-4-13(18(10-15)34(26,27)28)2-3-14-5-7-16(11-19(14)35(29,30)31)22-33(24,25)17-8-9-17;;/h2-7,10-11,17,22H,8-9,12H2,1H3,(H,21,23)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2
• InChIKey: MAMLKUWXBOSDOK-UHFFFAOYSA-L
• XLogP: -4.84
• 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	590.57
LogP ≤ 5	-4.84
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;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate?

The IUPAC name of disodium;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate (CID 159510163) is disodium;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate.

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

The canonical SMILES for disodium;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate is COCC(=O)Nc1ccc(C=Cc2ccc(NS(=O)(=O)C3CC3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].

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

The InChIKey is MAMLKUWXBOSDOK-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H22N2O10S3.2Na/c1-32-12-20(23)21-15-6-4-13(18(10-15)34(26,27)28)2-3-14-5-7-16(11-19(14)35(29,30)31)22-33(24,25)17-8-9-17;;/h2-7,10-11,17,22H,8-9,12H2,1H3,(H,21,23)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2.

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

disodium;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate has a molecular weight of 590.57 g/mol, XLogP of -4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate is sourced from PubChem (CID 159510163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).