2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine

C17H27NO2S — CID 86952183

IUPAC2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine
SMILESCCC(C)CS(=O)(=O)N1CCCC1c1cc(C)cc(C)c1
InChIInChI=1S/C17H27NO2S/c1-5-13(2)12-21(19,20)18-8-6-7-17(18)16-10-14(3)9-15(4)11-16/h9-11,13,17H,5-8,12H2,1-4H3
InChIKeyWKWHACSQPIXSRS-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.82
Rot. Bonds5

About 2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine

2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine (PubChem CID 86952183) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine
PubChem CID86952183
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine
SMILESCCC(C)CS(=O)(=O)N1CCCC1c1cc(C)cc(C)c1
InChIInChI=1S/C17H27NO2S/c1-5-13(2)12-21(19,20)18-8-6-7-17(18)16-10-14(3)9-15(4)11-16/h9-11,13,17H,5-8,12H2,1-4H3
InChIKeyWKWHACSQPIXSRS-UHFFFAOYSA-N
XLogP3.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S)-1-[(2S)-2-methylbutyl]sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 129424088
(2S)-2-(4-methylphenyl)-1-propylsulfonylpyrrolidine
CID 51855861
(2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid
CID 122105024
4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
CID 86952185
(2S)-2-(3-methylphenyl)-1-propylsulfonylazepane
CID 95078889
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768
2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine
CID 61356195
(2R)-1-[(2S)-3-cyclopentyloxy-2-methylpropyl]sulfonyl-2-(5-methylfuran-2-yl)pyrrolidine
CID 124888744
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine
CID 86952181
2-(4-methylphenyl)-1-methylsulfonylpyrrolidine
CID 53003266
1-(2-methylbutylsulfonyl)piperidin-3-ol
CID 111439844
2-(3-chlorophenyl)-1-propylsulfonylpyrrolidine
CID 61384264

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine?
The IUPAC name of 2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine (CID 86952183) is 2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine is CCC(C)CS(=O)(=O)N1CCCC1c1cc(C)cc(C)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine?
The InChIKey is WKWHACSQPIXSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-5-13(2)12-21(19,20)18-8-6-7-17(18)16-10-14(3)9-15(4)11-16/h9-11,13,17H,5-8,12H2,1-4H3.
What are the key properties of 2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine?
2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine has a molecular weight of 309.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine is sourced from PubChem (CID 86952183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).