3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine

C13H19NO2S — CID 110749809

IUPAC3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
SMILESCc1ccc(CS(=O)(=O)N2CCC(C)C2)cc1
InChIInChI=1S/C13H19NO2S/c1-11-3-5-13(6-4-11)10-17(15,16)14-8-7-12(2)9-14/h3-6,12H,7-10H2,1-2H3
InChIKeyGFKGIXYVGDGMPT-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.17
Rot. Bonds3

About 3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine

3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine (PubChem CID 110749809) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine.

Molecular Properties

Compound Name3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
PubChem CID110749809
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
SMILESCc1ccc(CS(=O)(=O)N2CCC(C)C2)cc1
InChIInChI=1S/C13H19NO2S/c1-11-3-5-13(6-4-11)10-17(15,16)14-8-7-12(2)9-14/h3-6,12H,7-10H2,1-2H3
InChIKeyGFKGIXYVGDGMPT-UHFFFAOYSA-N
XLogP2.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 61224659
[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 94015684
N-methyl-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-amine
CID 110868419
4-methyl-1-[2-(4-methylphenyl)ethylsulfonyl]piperidine
CID 142176904
4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
CID 26008280
2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 20718917
1-[(2-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine
CID 110749811
[4-[(4-methylazepan-1-yl)sulfonylmethyl]phenyl]methanamine
CID 63623208
3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane
CID 121146377
1-[(4-methylphenyl)methylsulfonyl]-4-pyrazol-1-ylpiperidine
CID 110871226
4-[(4-methylphenyl)methylsulfonyl]-1,4-thiazinane 1,1-dioxide
CID 110721477
4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole
CID 121190836

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine?
The IUPAC name of 3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine (CID 110749809) is 3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine.
What is the SMILES notation for 3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine?
The canonical SMILES for 3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine is Cc1ccc(CS(=O)(=O)N2CCC(C)C2)cc1.
What is the InChIKey of 3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine?
The InChIKey is GFKGIXYVGDGMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-11-3-5-13(6-4-11)10-17(15,16)14-8-7-12(2)9-14/h3-6,12H,7-10H2,1-2H3.
What are the key properties of 3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine?
3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine has a molecular weight of 253.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine is sourced from PubChem (CID 110749809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).