3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine

C14H21NO2S — CID 117036538

IUPAC3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine
SMILESCc1cc(C)c(S(=O)(=O)CC2CCNC2)c(C)c1
InChIInChI=1S/C14H21NO2S/c1-10-6-11(2)14(12(3)7-10)18(16,17)9-13-4-5-15-8-13/h6-7,13,15H,4-5,8-9H2,1-3H3
InChIKeyJHGRKOIRGAHQOE-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.00
Rot. Bonds3

About 3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine

3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine (PubChem CID 117036538) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine.

Molecular Properties

Compound Name3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine
PubChem CID117036538
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine
SMILESCc1cc(C)c(S(=O)(=O)CC2CCNC2)c(C)c1
InChIInChI=1S/C14H21NO2S/c1-10-6-11(2)14(12(3)7-10)18(16,17)9-13-4-5-15-8-13/h6-7,13,15H,4-5,8-9H2,1-3H3
InChIKeyJHGRKOIRGAHQOE-UHFFFAOYSA-N
XLogP2.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(methylsulfonylmethyl)pyrrolidine
CID 124510073
3-(ethylsulfonylmethyl)pyrrolidine
CID 84656221
N-ethyl-2,4,6-trimethyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63299793
3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine
CID 117032073
2,4,6-trimethyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63300552
3-(pyrrolidin-3-ylmethylsulfonyl)phenol
CID 84702715
2,3,5,6-tetramethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623439
4-[(2-methylphenyl)sulfonylmethyl]piperidine
CID 96869588
2,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977169
ethane;3-ethylpyrrolidine
CID 143803201
N-(3-fluoro-5-methylphenyl)-1-piperidin-3-ylmethanesulfonamide
CID 79050302
N-(3-bromo-5-methylphenyl)-1-piperidin-3-ylmethanesulfonamide
CID 107584272

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine?
The IUPAC name of 3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine (CID 117036538) is 3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine.
What is the SMILES notation for 3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine?
The canonical SMILES for 3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine is Cc1cc(C)c(S(=O)(=O)CC2CCNC2)c(C)c1.
What is the InChIKey of 3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine?
The InChIKey is JHGRKOIRGAHQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10-6-11(2)14(12(3)7-10)18(16,17)9-13-4-5-15-8-13/h6-7,13,15H,4-5,8-9H2,1-3H3.
What are the key properties of 3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine?
3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine has a molecular weight of 267.39 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine is sourced from PubChem (CID 117036538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).