4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione

C23H20N2O3S — CID 5342

💊View drug profile → sulfinpyrazone
IUPAC4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione
SMILESO=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
InChIKeyMBGGBVCUIVRRBF-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.80
Rot. Bonds6

About 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione

4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 5342) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID5342
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione
SMILESO=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
InChIKeyMBGGBVCUIVRRBF-UHFFFAOYSA-N
XLogP3.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-Diphenyl-4-(2-(phenylthio)ethyl)-3,5-pyrazolidinedione
CID 77327
3,5-Pyrazolidinedione, 4-butyl-1-(p-(methylsulfonyl)phenyl)-2-phenyl-
CID 121582
3,5-pyrazolidinedione, 1,2-diphenyl-4-(2-(phenylthio)ethyl)-, sodium salt
CID 23694252
1,2-Diphenyl-4-(2-(phenylsulfonyl)ethyl)-3,5-pyrazolidinedione
CID 70676
1,2-diphenyl-4-[2-[(R)-phenylsulfinyl]ethyl]pyrazolidine-3,5-dione
CID 40467239
3,5-Pyrazolidinedione, 1,2-bis-(4-mesylphenyl)-4-butyl-
CID 154289735
4-{2-[(S)-benzenesulfinyl]ethyl}-1,2-diphenylpyrazolidine-3,5-dione
CID 25273605
5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one
CID 51375276
1,2-Diphenyl-4-(2''-phenylsulfinethyl)-3,5-pyrazolidinedione
CID 53662785
5-Hydroxy-1,2-diphenyl-4-(2-phenylsulfonothioylethyl)pyrazol-3-one
CID 54337201
4-[2-(Benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione
CID 15001723
4-Hydroxy-1,2-diphenyl-4-(2-(phenylsulfinyl)ethyl)pyrazolidine-3,5-dione
CID 69619356

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione (CID 5342) is 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione is O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is MBGGBVCUIVRRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2.
What are the key properties of 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione?
4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 404.49 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 5342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).