2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid

C22H18N2O5S — CID 118360989

IUPAC2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid
SMILESO=C1C(Cc2ccccc2S(=O)(=O)O)C(=O)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H18N2O5S/c25-21-19(15-16-9-7-8-14-20(16)30(27,28)29)22(26)24(18-12-5-2-6-13-18)23(21)17-10-3-1-4-11-17/h1-14,19H,15H2,(H,27,28,29)
InChIKeyPXFOKJCHGUKCMJ-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.09
Rot. Bonds5

About 2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid

2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid (PubChem CID 118360989) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid
PubChem CID118360989
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid
SMILESO=C1C(Cc2ccccc2S(=O)(=O)O)C(=O)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H18N2O5S/c25-21-19(15-16-9-7-8-14-20(16)30(27,28)29)22(26)24(18-12-5-2-6-13-18)23(21)17-10-3-1-4-11-17/h1-14,19H,15H2,(H,27,28,29)
InChIKeyPXFOKJCHGUKCMJ-UHFFFAOYSA-N
XLogP3.09
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid?
The IUPAC name of 2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid (CID 118360989) is 2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid is O=C1C(Cc2ccccc2S(=O)(=O)O)C(=O)N(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid?
The InChIKey is PXFOKJCHGUKCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c25-21-19(15-16-9-7-8-14-20(16)30(27,28)29)22(26)24(18-12-5-2-6-13-18)23(21)17-10-3-1-4-11-17/h1-14,19H,15H2,(H,27,28,29).
What are the key properties of 2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid?
2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid has a molecular weight of 422.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzenesulfonic acid is sourced from PubChem (CID 118360989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).