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

C21H24N2NaO9S2+ — CID 71487009

IUPACsodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCOCC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)C(C)C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C21H24N2O9S2.Na/c1-13(2)21(25)23-17-9-7-15(19(11-17)34(29,30)31)5-4-14-6-8-16(22-20(24)12-32-3)10-18(14)33(26,27)28;/h4-11,13H,12H2,1-3H3,(H,22,24)(H,23,25)(H,26,27,28)(H,29,30,31);/q;+1/b5-4+;
InChIKeyFPKFPRUZAAQDEH-FXRZFVDSSA-N
MW535.55 g/mol
LogP-0.47
Rot. Bonds9

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

sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 71487009) has the molecular formula C21H24N2NaO9S2+ and a molecular weight of 535.55 g/mol. Its IUPAC name is sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID71487009
Molecular FormulaC21H24N2NaO9S2+
Molecular Weight535.55 g/mol
Exact Mass535.08
IUPAC Namesodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCOCC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)C(C)C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C21H24N2O9S2.Na/c1-13(2)21(25)23-17-9-7-15(19(11-17)34(29,30)31)5-4-14-6-8-16(22-20(24)12-32-3)10-18(14)33(26,27)28;/h4-11,13H,12H2,1-3H3,(H,22,24)(H,23,25)(H,26,27,28)(H,29,30,31);/q;+1/b5-4+;
InChIKeyFPKFPRUZAAQDEH-FXRZFVDSSA-N
XLogP-0.47
TPSA176.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid
CID 71487267
disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 140612051
disodium;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate
CID 159510163
disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate
CID 140612069
5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487411
sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487137
2-methyl-N-[4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]phenyl]propanamide
CID 115950293
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
N-[4-[(2-methoxyacetyl)amino]phenyl]-2-methylbutanamide
CID 42948482
2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide
CID 114014349

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 71487009) is sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid is COCC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)C(C)C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is FPKFPRUZAAQDEH-FXRZFVDSSA-N. The full InChI is InChI=1S/C21H24N2O9S2.Na/c1-13(2)21(25)23-17-9-7-15(19(11-17)34(29,30)31)5-4-14-6-8-16(22-20(24)12-32-3)10-18(14)33(26,27)28;/h4-11,13H,12H2,1-3H3,(H,22,24)(H,23,25)(H,26,27,28)(H,29,30,31);/q;+1/b5-4+;.
What are the key properties of sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 535.55 g/mol, XLogP of -0.47, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 71487009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).