2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine

C14H20ClNO2S — CID 55182800

IUPAC2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine
SMILESCS(=O)(=O)c1ccccc1N1CCCC1CCCCl
InChIInChI=1S/C14H20ClNO2S/c1-19(17,18)14-9-3-2-8-13(14)16-11-5-7-12(16)6-4-10-15/h2-3,8-9,12H,4-7,10-11H2,1H3
InChIKeyPXELZIXCRNOAEY-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.08
Rot. Bonds5

About 2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine

2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine (PubChem CID 55182800) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine.

Molecular Properties

Compound Name2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine
PubChem CID55182800
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine
SMILESCS(=O)(=O)c1ccccc1N1CCCC1CCCCl
InChIInChI=1S/C14H20ClNO2S/c1-19(17,18)14-9-3-2-8-13(14)16-11-5-7-12(16)6-4-10-15/h2-3,8-9,12H,4-7,10-11H2,1H3
InChIKeyPXELZIXCRNOAEY-UHFFFAOYSA-N
XLogP3.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloropropyl)-1-(2-propylsulfonylphenyl)pyrrolidine
CID 63389913
1-(2-bromophenyl)sulfonyl-2-(3-chloropropyl)pyrrolidine
CID 63400724
methyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate
CID 62004574
3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine
CID 63760645
2-methylsulfonyl-6-(2-propylpiperidin-1-yl)aniline
CID 83052383
2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine
CID 80667738
2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 63392117
2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 61409798
1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103198218
N-methyl-2-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 115317043
2-[2-(2-aminoethyl)piperidin-1-yl]-N-ethylbenzenesulfonamide
CID 63767418
2-[2-(3-chloropropyl)pyrrolidin-1-yl]quinoline
CID 63390155

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine?
The IUPAC name of 2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine (CID 55182800) is 2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine.
What is the SMILES notation for 2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine?
The canonical SMILES for 2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine is CS(=O)(=O)c1ccccc1N1CCCC1CCCCl.
What is the InChIKey of 2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine?
The InChIKey is PXELZIXCRNOAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-19(17,18)14-9-3-2-8-13(14)16-11-5-7-12(16)6-4-10-15/h2-3,8-9,12H,4-7,10-11H2,1H3.
What are the key properties of 2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine?
2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine has a molecular weight of 301.84 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine is sourced from PubChem (CID 55182800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).