3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine

C16H18ClNO2S — CID 114801891

IUPAC3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine
SMILESO=S(=O)(c1cccc2ccccc12)N1CCC(CCCl)C1
InChIInChI=1S/C16H18ClNO2S/c17-10-8-13-9-11-18(12-13)21(19,20)16-7-3-5-14-4-1-2-6-15(14)16/h1-7,13H,8-12H2
InChIKeyWDQVUSDYQGGVKZ-UHFFFAOYSA-N
MW323.84 g/mol
LogP3.48
Rot. Bonds4

About 3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine

3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine (PubChem CID 114801891) has the molecular formula C16H18ClNO2S and a molecular weight of 323.84 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine
PubChem CID114801891
Molecular FormulaC16H18ClNO2S
Molecular Weight323.84 g/mol
Exact Mass323.07
IUPAC Name3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine
SMILESO=S(=O)(c1cccc2ccccc12)N1CCC(CCCl)C1
InChIInChI=1S/C16H18ClNO2S/c17-10-8-13-9-11-18(12-13)21(19,20)16-7-3-5-14-4-1-2-6-15(14)16/h1-7,13H,8-12H2
InChIKeyWDQVUSDYQGGVKZ-UHFFFAOYSA-N
XLogP3.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.84
LogP ≤ 53.48
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

3-ethyl-1-naphthalen-1-ylsulfonylpiperidine
CID 114795787
(1-naphthalen-1-ylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119968918
N-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)methanamine
CID 119961093
3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine
CID 102962673
3-(chloromethyl)-1-(2-chlorophenyl)sulfonylpyrrolidine
CID 63400465
4-(benzenesulfonyl)-1-naphthalen-1-ylsulfonylpiperidine
CID 90589478
3-methoxy-1-naphthalen-1-ylsulfonylpiperidine
CID 103740922
N-methyl-1-naphthalen-1-ylsulfonylpiperidin-3-amine;hydrochloride
CID 120714484
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
1-naphthalen-1-ylsulfonyl-3-thiophen-3-ylpyrrolidine
CID 131703026
3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 114801916
3-[(3S)-1-naphthalen-1-ylsulfonylpyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100728730

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine?
The IUPAC name of 3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine (CID 114801891) is 3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine?
The canonical SMILES for 3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine is O=S(=O)(c1cccc2ccccc12)N1CCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine?
The InChIKey is WDQVUSDYQGGVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c17-10-8-13-9-11-18(12-13)21(19,20)16-7-3-5-14-4-1-2-6-15(14)16/h1-7,13H,8-12H2.
What are the key properties of 3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine?
3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine has a molecular weight of 323.84 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine is sourced from PubChem (CID 114801891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).