3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine

C15H22INO2S — CID 66553570

IUPAC3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC(CI)(C(C)C)C2)cc1
InChIInChI=1S/C15H22INO2S/c1-12(2)15(10-16)8-9-17(11-15)20(18,19)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3
InChIKeyDZVTZNDYFYQFHU-UHFFFAOYSA-N
MW407.32 g/mol
LogP3.47
Rot. Bonds4

About 3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine

3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine (PubChem CID 66553570) has the molecular formula C15H22INO2S and a molecular weight of 407.32 g/mol. Its IUPAC name is 3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
PubChem CID66553570
Molecular FormulaC15H22INO2S
Molecular Weight407.32 g/mol
Exact Mass407.04
IUPAC Name3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC(CI)(C(C)C)C2)cc1
InChIInChI=1S/C15H22INO2S/c1-12(2)15(10-16)8-9-17(11-15)20(18,19)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3
InChIKeyDZVTZNDYFYQFHU-UHFFFAOYSA-N
XLogP3.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 53.47
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

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CID 78431
p-Toluenesulfonamide, N,N-diethyl-
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CID 613677
3-Methyl-1-[(4-methylphenyl)sulfonyl]piperidine
CID 2842402
Ditolamide
CID 208847
(E)-1-(4-tert-butylphenylsulfonyl)-4-phenyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193008
(E)-1-(4-tert-butylphenylsulfonyl)-5-phenyl-2,3,4,7-tetrahydro-1H-azepine
CID 25193146
1-(Biphenyl-4-ylsulfonyl)pyrrolidine
CID 894353
4-Methyl-1-tosylpiperidine
CID 755367
1-((4-Methylphenyl)sulfonyl)azepane
CID 247211
p-Toluenesulfonamide, N,N-diisobutyl-
CID 347533
1-((4-Cyclohexylphenyl)sulfonyl)pyrrolidine
CID 778353

Frequently Asked Questions

What is the IUPAC name of 3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine?
The IUPAC name of 3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine (CID 66553570) is 3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine.
What is the SMILES notation for 3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine?
The canonical SMILES for 3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCC(CI)(C(C)C)C2)cc1.
What is the InChIKey of 3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine?
The InChIKey is DZVTZNDYFYQFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22INO2S/c1-12(2)15(10-16)8-9-17(11-15)20(18,19)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine?
3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine has a molecular weight of 407.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine is sourced from PubChem (CID 66553570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).