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

C16H24INO2S — CID 66553569

IUPAC3-butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCCCCC1(CI)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H24INO2S/c1-3-4-9-16(12-17)10-11-18(13-16)21(19,20)15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3
InChIKeyLUMDONPUOHQXDQ-UHFFFAOYSA-N
MW421.34 g/mol
LogP4.00
Rot. Bonds6

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

3-butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 66553569) has the molecular formula C16H24INO2S and a molecular weight of 421.34 g/mol. Its IUPAC name is 3-butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID66553569
Molecular FormulaC16H24INO2S
Molecular Weight421.34 g/mol
Exact Mass421.06
IUPAC Name3-butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCCCCC1(CI)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H24INO2S/c1-3-4-9-16(12-17)10-11-18(13-16)21(19,20)15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3
InChIKeyLUMDONPUOHQXDQ-UHFFFAOYSA-N
XLogP4.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.00
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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Ditolamide
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(E)-4-phenyl-1-tosyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193007
(E)-1-(4-tert-butylphenylsulfonyl)-4-phenyl-2,3,6,7-tetrahydro-1H-azepine
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CID 25193146

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine (CID 66553569) is 3-butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine is CCCCC1(CI)CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 3-butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is LUMDONPUOHQXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24INO2S/c1-3-4-9-16(12-17)10-11-18(13-16)21(19,20)15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of 3-butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
3-butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 421.34 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 66553569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).