5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid

C20H16N2O9S2 — CID 6449851

IUPAC5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCC(=O)Nc1ccc(/C=C/c2ccc(N3C(=O)C=CC3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C20H16N2O9S2/c1-12(23)21-15-6-4-13(17(10-15)32(26,27)28)2-3-14-5-7-16(11-18(14)33(29,30)31)22-19(24)8-9-20(22)25/h2-11H,1H3,(H,21,23)(H,26,27,28)(H,29,30,31)/b3-2+
InChIKeyVVMKDNFTYDHDJS-NSCUHMNNSA-N
MW492.49 g/mol
LogP1.74
Rot. Bonds6

About 5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 6449851) has the molecular formula C20H16N2O9S2 and a molecular weight of 492.49 g/mol. Its IUPAC name is 5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID6449851
Molecular FormulaC20H16N2O9S2
Molecular Weight492.49 g/mol
Exact Mass492.03
IUPAC Name5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCC(=O)Nc1ccc(/C=C/c2ccc(N3C(=O)C=CC3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C20H16N2O9S2/c1-12(23)21-15-6-4-13(17(10-15)32(26,27)28)2-3-14-5-7-16(11-18(14)33(29,30)31)22-19(24)8-9-20(22)25/h2-11H,1H3,(H,21,23)(H,26,27,28)(H,29,30,31)/b3-2+
InChIKeyVVMKDNFTYDHDJS-NSCUHMNNSA-N
XLogP1.74
TPSA175.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate)
CID 171370511
5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487411
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 21028163
5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 171348519
sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487137
N-[4-[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]ethenyl]phenyl]acetamide
CID 140501091
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962
5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid
CID 157478977
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611301

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 6449851) is 5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid is CC(=O)Nc1ccc(/C=C/c2ccc(N3C(=O)C=CC3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is VVMKDNFTYDHDJS-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H16N2O9S2/c1-12(23)21-15-6-4-13(17(10-15)32(26,27)28)2-3-14-5-7-16(11-18(14)33(29,30)31)22-19(24)8-9-20(22)25/h2-11H,1H3,(H,21,23)(H,26,27,28)(H,29,30,31)/b3-2+.
What are the key properties of 5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 492.49 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 6449851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).