2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine

C20H25NO2S — CID 164678390

IUPAC2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)CC2(C)c2ccccc2)cc1
InChIInChI=1S/C20H25NO2S/c1-16-10-12-18(13-11-16)24(22,23)21-15-19(2,3)14-20(21,4)17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3
InChIKeyXJNZEGXBRSYELI-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.33
Rot. Bonds3

About 2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine

2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine (PubChem CID 164678390) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine.

Molecular Properties

Compound Name2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
PubChem CID164678390
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)CC2(C)c2ccccc2)cc1
InChIInChI=1S/C20H25NO2S/c1-16-10-12-18(13-11-16)24(22,23)21-15-19(2,3)14-20(21,4)17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3
InChIKeyXJNZEGXBRSYELI-UHFFFAOYSA-N
XLogP4.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 134927022
3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene
CID 101441669
(1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione
CID 122233237
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
6,6-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2,3-dihydropyridine
CID 15440132
1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole
CID 76517385
(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane
CID 122216426
(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 101256655
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
(2R)-1-(4-methylphenyl)sulfonyl-4,4-diphenyl-2-propan-2-ylpyrrolidine
CID 134848112
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine?
The IUPAC name of 2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine (CID 164678390) is 2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine.
What is the SMILES notation for 2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine?
The canonical SMILES for 2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine is Cc1ccc(S(=O)(=O)N2CC(C)(C)CC2(C)c2ccccc2)cc1.
What is the InChIKey of 2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine?
The InChIKey is XJNZEGXBRSYELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-16-10-12-18(13-11-16)24(22,23)21-15-19(2,3)14-20(21,4)17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3.
What are the key properties of 2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine?
2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine has a molecular weight of 343.49 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine is sourced from PubChem (CID 164678390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).