1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine

C13H18ClNO2S — CID 113419395

IUPAC1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine
SMILESCCC1CCN(S(=O)(=O)c2ccccc2CCl)C1
InChIInChI=1S/C13H18ClNO2S/c1-2-11-7-8-15(10-11)18(16,17)13-6-4-3-5-12(13)9-14/h3-6,11H,2,7-10H2,1H3
InChIKeyZJHZIPXZJQSTTE-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.85
Rot. Bonds4

About 1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine

1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine (PubChem CID 113419395) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine.

Molecular Properties

Compound Name1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine
PubChem CID113419395
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine
SMILESCCC1CCN(S(=O)(=O)c2ccccc2CCl)C1
InChIInChI=1S/C13H18ClNO2S/c1-2-11-7-8-15(10-11)18(16,17)13-6-4-3-5-12(13)9-14/h3-6,11H,2,7-10H2,1H3
InChIKeyZJHZIPXZJQSTTE-UHFFFAOYSA-N
XLogP2.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine
CID 106589952
3-ethyl-1-naphthalen-1-ylsulfonylpiperidine
CID 114795787
3-(chloromethyl)-1-(2-chlorophenyl)sulfonylpyrrolidine
CID 63400465
1-(2-ethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706008
1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine
CID 114088037
1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine
CID 82879451
4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one
CID 114264391
1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120716572
1-(2-ethylphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 120710068
3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine
CID 114801891
1-(2-ethylphenyl)sulfonyl-3-methylpiperazine
CID 120710396
[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972183

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine?
The IUPAC name of 1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine (CID 113419395) is 1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine.
What is the SMILES notation for 1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine?
The canonical SMILES for 1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine is CCC1CCN(S(=O)(=O)c2ccccc2CCl)C1.
What is the InChIKey of 1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine?
The InChIKey is ZJHZIPXZJQSTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-2-11-7-8-15(10-11)18(16,17)13-6-4-3-5-12(13)9-14/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine?
1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine has a molecular weight of 287.81 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine is sourced from PubChem (CID 113419395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).