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

C13H19NO2S — CID 20718917

IUPAC2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
SMILESCc1ccc(CS(=O)(=O)N2CCCC2C)cc1
InChIInChI=1S/C13H19NO2S/c1-11-5-7-13(8-6-11)10-17(15,16)14-9-3-4-12(14)2/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyPVULVGJEYQUXLG-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.31
Rot. Bonds3

About 2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine

2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine (PubChem CID 20718917) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
PubChem CID20718917
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
SMILESCc1ccc(CS(=O)(=O)N2CCCC2C)cc1
InChIInChI=1S/C13H19NO2S/c1-11-5-7-13(8-6-11)10-17(15,16)14-9-3-4-12(14)2/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyPVULVGJEYQUXLG-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclopropyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871849
[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid
CID 20718903
2-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine
CID 58733423
1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine
CID 56513515
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314596
3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110749809
N-methyl-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-amine
CID 110868419
3,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine
CID 110292406
1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 110750308
[4-[(2-ethylpyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine
CID 54885835
(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105377

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine?
The IUPAC name of 2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine (CID 20718917) is 2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine.
What is the SMILES notation for 2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine?
The canonical SMILES for 2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine is Cc1ccc(CS(=O)(=O)N2CCCC2C)cc1.
What is the InChIKey of 2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine?
The InChIKey is PVULVGJEYQUXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-11-5-7-13(8-6-11)10-17(15,16)14-9-3-4-12(14)2/h5-8,12H,3-4,9-10H2,1-2H3.
What are the key properties of 2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine?
2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine has a molecular weight of 253.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine is sourced from PubChem (CID 20718917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).