3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine

C13H18INO2S — CID 66553568

IUPAC3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(CI)C2)cc1
InChIInChI=1S/C13H18INO2S/c1-11-3-5-12(6-4-11)18(16,17)15-8-7-13(2,9-14)10-15/h3-6H,7-10H2,1-2H3
InChIKeyHEGXJAJEMGPVDJ-UHFFFAOYSA-N
MW379.26 g/mol
LogP2.83
Rot. Bonds3

About 3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine

3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 66553568) has the molecular formula C13H18INO2S and a molecular weight of 379.26 g/mol. Its IUPAC name is 3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID66553568
Molecular FormulaC13H18INO2S
Molecular Weight379.26 g/mol
Exact Mass379.01
IUPAC Name3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(CI)C2)cc1
InChIInChI=1S/C13H18INO2S/c1-11-3-5-12(6-4-11)18(16,17)15-8-7-13(2,9-14)10-15/h3-6H,7-10H2,1-2H3
InChIKeyHEGXJAJEMGPVDJ-UHFFFAOYSA-N
XLogP2.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Piperidine, 1-(p-tolylsulfonyl)-
CID 78431
p-Toluenesulfonamide, N,N-diethyl-
CID 69539
3-Methyl-1-[(4-methylphenyl)sulfonyl]piperidine
CID 2842402
4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 3674522
50487-72-4
CID 351447
Ditolamide
CID 208847
1-(4-Methyl benzene)-sulfonyl-cis-2,6-dimethylpiperidine
CID 27764355
1-(Biphenyl-4-ylsulfonyl)pyrrolidine
CID 894353
4-Methyl-1-tosylpiperidine
CID 755367
1-(Mesitylsulfonyl)pyrrolidine
CID 780023
1-((4-Methylphenyl)sulfonyl)azepane
CID 247211
p-Toluenesulfonamide, N,N-diisobutyl-
CID 347533

Frequently Asked Questions

What is the IUPAC name of 3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine (CID 66553568) is 3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCC(C)(CI)C2)cc1.
What is the InChIKey of 3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is HEGXJAJEMGPVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO2S/c1-11-3-5-12(6-4-11)18(16,17)15-8-7-13(2,9-14)10-15/h3-6H,7-10H2,1-2H3.
What are the key properties of 3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine?
3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 379.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 66553568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).