4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine

C21H27NO2S2 — CID 102531055

IUPAC4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(SCC2CC(C)(C)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H27NO2S2/c1-16-5-9-19(10-6-16)25-14-18-13-21(3,4)15-22(18)26(23,24)20-11-7-17(2)8-12-20/h5-12,18H,13-15H2,1-4H3
InChIKeyZCXPUTHFCCBNEN-UHFFFAOYSA-N
MW389.59 g/mol
LogP4.88
Rot. Bonds5

About 4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine

4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 102531055) has the molecular formula C21H27NO2S2 and a molecular weight of 389.59 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID102531055
Molecular FormulaC21H27NO2S2
Molecular Weight389.59 g/mol
Exact Mass389.15
IUPAC Name4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(SCC2CC(C)(C)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H27NO2S2/c1-16-5-9-19(10-6-16)25-14-18-13-21(3,4)15-22(18)26(23,24)20-11-7-17(2)8-12-20/h5-12,18H,13-15H2,1-4H3
InChIKeyZCXPUTHFCCBNEN-UHFFFAOYSA-N
XLogP4.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine 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

3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane
CID 132574259
1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
CID 78099254
2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102528787
2-(fluoromethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 134964505
acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
CID 135032555
2-(4-chlorophenyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122375223
N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide
CID 59079719
[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 15707467
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane
CID 51032313
2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane
CID 122216127
2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102531052

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine (CID 102531055) is 4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(SCC2CC(C)(C)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is ZCXPUTHFCCBNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S2/c1-16-5-9-19(10-6-16)25-14-18-13-21(3,4)15-22(18)26(23,24)20-11-7-17(2)8-12-20/h5-12,18H,13-15H2,1-4H3.
What are the key properties of 4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 389.59 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 102531055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).