3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione

C12H12INO4S — CID 132566777

IUPAC3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione
SMILESCCS(=O)(=O)C1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C12H12INO4S/c1-2-19(17,18)10-7-11(15)14(12(10)16)9-5-3-8(13)4-6-9/h3-6,10H,2,7H2,1H3
InChIKeyRONJBZZVRBYBIX-UHFFFAOYSA-N
MW393.20 g/mol
LogP1.36
Rot. Bonds3

About 3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione

3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione (PubChem CID 132566777) has the molecular formula C12H12INO4S and a molecular weight of 393.20 g/mol. Its IUPAC name is 3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione
PubChem CID132566777
Molecular FormulaC12H12INO4S
Molecular Weight393.20 g/mol
Exact Mass392.95
IUPAC Name3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione
SMILESCCS(=O)(=O)C1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C12H12INO4S/c1-2-19(17,18)10-7-11(15)14(12(10)16)9-5-3-8(13)4-6-9/h3-6,10H,2,7H2,1H3
InChIKeyRONJBZZVRBYBIX-UHFFFAOYSA-N
XLogP1.36
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1091128
3-(2,4-dioxopentan-3-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 146162656
(3R)-3-benzyl-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1212986
benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
CID 3488716
3-cyclopentylsulfonyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 13291999
(3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 7107917
4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 23830577
(3R)-1-(4-iodophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965629
2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 7377865
3-(benzenesulfonyl)-1-phenylpyrrolidine-2,5-dione
CID 14610963
ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 2877440
4-[[[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide
CID 1418366

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione (CID 132566777) is 3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione is CCS(=O)(=O)C1CC(=O)N(c2ccc(I)cc2)C1=O.
What is the InChIKey of 3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione?
The InChIKey is RONJBZZVRBYBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO4S/c1-2-19(17,18)10-7-11(15)14(12(10)16)9-5-3-8(13)4-6-9/h3-6,10H,2,7H2,1H3.
What are the key properties of 3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione?
3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione has a molecular weight of 393.20 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 132566777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).