2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine

C24H24INO2S — CID 102531052

IUPAC2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)(c3ccccc3)CC2CI)cc1
InChIInChI=1S/C24H24INO2S/c1-19-12-14-23(15-13-19)29(27,28)26-18-24(16-22(26)17-25,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22H,16-18H2,1H3
InChIKeyQOOOTKJZXSWKTL-UHFFFAOYSA-N
MW517.43 g/mol
LogP5.18
Rot. Bonds5

About 2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine

2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine (PubChem CID 102531052) has the molecular formula C24H24INO2S and a molecular weight of 517.43 g/mol. Its IUPAC name is 2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine.

Molecular Properties

Compound Name2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
PubChem CID102531052
Molecular FormulaC24H24INO2S
Molecular Weight517.43 g/mol
Exact Mass517.06
IUPAC Name2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)(c3ccccc3)CC2CI)cc1
InChIInChI=1S/C24H24INO2S/c1-19-12-14-23(15-13-19)29(27,28)26-18-24(16-22(26)17-25,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22H,16-18H2,1H3
InChIKeyQOOOTKJZXSWKTL-UHFFFAOYSA-N
XLogP5.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 55.18
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

2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
2-ethenyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 77140020
(2R)-1-(4-methylphenyl)sulfonyl-4,4-diphenyl-2-propan-2-ylpyrrolidine
CID 134848112
gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane
CID 135008281
(7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole
CID 102593211
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102528787
5-ethyl-1-(4-methylphenyl)sulfonyl-3,3-diphenylpyrrolidin-2-one
CID 134958502
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate
CID 15386103
(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
CID 10929319
(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane
CID 122216426

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine?
The IUPAC name of 2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine (CID 102531052) is 2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine.
What is the SMILES notation for 2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine?
The canonical SMILES for 2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine is Cc1ccc(S(=O)(=O)N2CC(c3ccccc3)(c3ccccc3)CC2CI)cc1.
What is the InChIKey of 2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine?
The InChIKey is QOOOTKJZXSWKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24INO2S/c1-19-12-14-23(15-13-19)29(27,28)26-18-24(16-22(26)17-25,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22H,16-18H2,1H3.
What are the key properties of 2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine?
2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine has a molecular weight of 517.43 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine is sourced from PubChem (CID 102531052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).