4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid

C21H18N2O5S — CID 20771710

IUPAC4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid
SMILESCc1ccc(C2=C3C(=O)N(C)C(c4ccc(S(=O)(=O)O)cc4)=C3C(=O)N2C)cc1
InChIInChI=1S/C21H18N2O5S/c1-12-4-6-13(7-5-12)18-16-17(21(25)22(18)2)19(23(3)20(16)24)14-8-10-15(11-9-14)29(26,27)28/h4-11H,1-3H3,(H,26,27,28)
InChIKeyXAJGYTSDKJOQHS-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.31
Rot. Bonds3

About 4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid

4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid (PubChem CID 20771710) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid
PubChem CID20771710
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid
SMILESCc1ccc(C2=C3C(=O)N(C)C(c4ccc(S(=O)(=O)O)cc4)=C3C(=O)N2C)cc1
InChIInChI=1S/C21H18N2O5S/c1-12-4-6-13(7-5-12)18-16-17(21(25)22(18)2)19(23(3)20(16)24)14-8-10-15(11-9-14)29(26,27)28/h4-11H,1-3H3,(H,26,27,28)
InChIKeyXAJGYTSDKJOQHS-UHFFFAOYSA-N
XLogP2.31
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 158574203

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid?
The IUPAC name of 4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid (CID 20771710) is 4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid?
The canonical SMILES for 4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid is Cc1ccc(C2=C3C(=O)N(C)C(c4ccc(S(=O)(=O)O)cc4)=C3C(=O)N2C)cc1.
What is the InChIKey of 4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid?
The InChIKey is XAJGYTSDKJOQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-12-4-6-13(7-5-12)18-16-17(21(25)22(18)2)19(23(3)20(16)24)14-8-10-15(11-9-14)29(26,27)28/h4-11H,1-3H3,(H,26,27,28).
What are the key properties of 4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid?
4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid has a molecular weight of 410.45 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-1-(4-methylphenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid is sourced from PubChem (CID 20771710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).