4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione

C17H16N2O4S — CID 23250514

IUPAC4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione
SMILESO=C1NNC(=O)C1C(CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N2O4S/c20-16-15(17(21)19-18-16)14(12-7-3-1-4-8-12)11-24(22,23)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H,18,20)(H,19,21)
InChIKeyAOMRNTMAXXQKJB-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.02
Rot. Bonds5

About 4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione

4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione (PubChem CID 23250514) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione
PubChem CID23250514
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione
SMILESO=C1NNC(=O)C1C(CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N2O4S/c20-16-15(17(21)19-18-16)14(12-7-3-1-4-8-12)11-24(22,23)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H,18,20)(H,19,21)
InChIKeyAOMRNTMAXXQKJB-UHFFFAOYSA-N
XLogP1.02
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.02
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one
CID 25053039
3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one
CID 101446725
[2-(benzenesulfonyl)-1-fluoroethyl]benzene
CID 72723300
1-(benzenesulfonyl)propan-2-amine
CID 62917209
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
2-(benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 12920544
(2R)-1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 1474072
1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 3799276
N-[(1R)-3-(benzenesulfonyl)-1,2-diphenylpropyl]aniline
CID 164665998
3-(benzenesulfonyl)-2-methylpropan-1-amine
CID 64698178
3-(benzenesulfonyl)-2-methylpropan-1-ol
CID 13480680
(4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one
CID 138968945

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione?
The IUPAC name of 4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione (CID 23250514) is 4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione?
The canonical SMILES for 4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione is O=C1NNC(=O)C1C(CS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione?
The InChIKey is AOMRNTMAXXQKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c20-16-15(17(21)19-18-16)14(12-7-3-1-4-8-12)11-24(22,23)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H,18,20)(H,19,21).
What are the key properties of 4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione?
4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione has a molecular weight of 344.39 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione is sourced from PubChem (CID 23250514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).