4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one

C12H14INO4S — CID 162398973

IUPAC4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CC(CI)CC2=O)cc1
InChIInChI=1S/C12H14INO4S/c1-18-10-2-4-11(5-3-10)19(16,17)14-8-9(7-13)6-12(14)15/h2-5,9H,6-8H2,1H3
InChIKeyVKWUEUMWQXMZET-UHFFFAOYSA-N
MW395.22 g/mol
LogP1.67
Rot. Bonds4

About 4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one

4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one (PubChem CID 162398973) has the molecular formula C12H14INO4S and a molecular weight of 395.22 g/mol. Its IUPAC name is 4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one
PubChem CID162398973
Molecular FormulaC12H14INO4S
Molecular Weight395.22 g/mol
Exact Mass394.97
IUPAC Name4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CC(CI)CC2=O)cc1
InChIInChI=1S/C12H14INO4S/c1-18-10-2-4-11(5-3-10)19(16,17)14-8-9(7-13)6-12(14)15/h2-5,9H,6-8H2,1H3
InChIKeyVKWUEUMWQXMZET-UHFFFAOYSA-N
XLogP1.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 11737230
3-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 132581058
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
(3aS,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98778727
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanamine
CID 55210776
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045
4-methoxy-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 16919759
S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate
CID 140997187
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 16919719
1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711571

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one (CID 162398973) is 4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one is COc1ccc(S(=O)(=O)N2CC(CI)CC2=O)cc1.
What is the InChIKey of 4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is VKWUEUMWQXMZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO4S/c1-18-10-2-4-11(5-3-10)19(16,17)14-8-9(7-13)6-12(14)15/h2-5,9H,6-8H2,1H3.
What are the key properties of 4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one?
4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 395.22 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 162398973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).