5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C36H36N4O16S4 — CID 22628989

IUPAC5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=C(CS(=O)(=O)c1ccc(C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)c4ccc(S(=O)(=O)CC(=O)NCCO)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1)NCCO
InChIInChI=1S/C36H36N4O16S4/c41-17-15-37-33(43)21-57(47,48)29-11-5-25(6-12-29)35(45)39-27-9-3-23(31(19-27)59(51,52)53)1-2-24-4-10-28(20-32(24)60(54,55)56)40-36(46)26-7-13-30(14-8-26)58(49,50)22-34(44)38-16-18-42/h1-14,19-20,41-42H,15-18,21-22H2,(H,37,43)(H,38,44)(H,39,45)(H,40,46)(H,51,52,53)(H,54,55,56)/b2-1+
InChIKeyXDOYJXGGSIWZFD-OWOJBTEDSA-N
MW908.96 g/mol
LogP0.62
Rot. Bonds18

About 5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 22628989) has the molecular formula C36H36N4O16S4 and a molecular weight of 908.96 g/mol. Its IUPAC name is 5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID22628989
Molecular FormulaC36H36N4O16S4
Molecular Weight908.96 g/mol
Exact Mass908.10
IUPAC Name5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=C(CS(=O)(=O)c1ccc(C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)c4ccc(S(=O)(=O)CC(=O)NCCO)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1)NCCO
InChIInChI=1S/C36H36N4O16S4/c41-17-15-37-33(43)21-57(47,48)29-11-5-25(6-12-29)35(45)39-27-9-3-23(31(19-27)59(51,52)53)1-2-24-4-10-28(20-32(24)60(54,55)56)40-36(46)26-7-13-30(14-8-26)58(49,50)22-34(44)38-16-18-42/h1-14,19-20,41-42H,15-18,21-22H2,(H,37,43)(H,38,44)(H,39,45)(H,40,46)(H,51,52,53)(H,54,55,56)/b2-1+
InChIKeyXDOYJXGGSIWZFD-OWOJBTEDSA-N
XLogP0.62
TPSA333.88 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.96
LogP ≤ 50.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid with MolForge

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Related Compounds

2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid
CID 173270175
5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54196409
5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 5163953
5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid
CID 168523064
sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611301
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441425
5-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[4-(2-hydroxyethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfanyloxyperoxyphenyl]ethenyl]benzenesulfonic acid
CID 59790483
5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
CID 19734786
4-ethylsulfonyl-N-(2-hydroxyethyl)benzamide
CID 96664940
sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611291
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 22628989) is 5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=C(CS(=O)(=O)c1ccc(C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)c4ccc(S(=O)(=O)CC(=O)NCCO)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1)NCCO.
What is the InChIKey of 5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is XDOYJXGGSIWZFD-OWOJBTEDSA-N. The full InChI is InChI=1S/C36H36N4O16S4/c41-17-15-37-33(43)21-57(47,48)29-11-5-25(6-12-29)35(45)39-27-9-3-23(31(19-27)59(51,52)53)1-2-24-4-10-28(20-32(24)60(54,55)56)40-36(46)26-7-13-30(14-8-26)58(49,50)22-34(44)38-16-18-42/h1-14,19-20,41-42H,15-18,21-22H2,(H,37,43)(H,38,44)(H,39,45)(H,40,46)(H,51,52,53)(H,54,55,56)/b2-1+.
What are the key properties of 5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 908.96 g/mol, XLogP of 0.62, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 22628989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).