2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine

C27H38N2O3S — CID 54763239

IUPAC2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](c3ccccc3)C[C@H]2CON2C(C)(C)CCCC2(C)C)cc1
InChIInChI=1S/C27H38N2O3S/c1-21-12-14-25(15-13-21)33(30,31)28-19-23(22-10-7-6-8-11-22)18-24(28)20-32-29-26(2,3)16-9-17-27(29,4)5/h6-8,10-15,23-24H,9,16-20H2,1-5H3/t23-,24-/m0/s1
InChIKeyWJIIIWQCAPKOFZ-ZEQRLZLVSA-N
MW470.68 g/mol
LogP5.52
Rot. Bonds6

About 2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine

2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine (PubChem CID 54763239) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine
PubChem CID54763239
Molecular FormulaC27H38N2O3S
Molecular Weight470.68 g/mol
Exact Mass470.26
IUPAC Name2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](c3ccccc3)C[C@H]2CON2C(C)(C)CCCC2(C)C)cc1
InChIInChI=1S/C27H38N2O3S/c1-21-12-14-25(15-13-21)33(30,31)28-19-23(22-10-7-6-8-11-22)18-24(28)20-32-29-26(2,3)16-9-17-27(29,4)5/h6-8,10-15,23-24H,9,16-20H2,1-5H3/t23-,24-/m0/s1
InChIKeyWJIIIWQCAPKOFZ-ZEQRLZLVSA-N
XLogP5.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine
CID 54763240
1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
CID 78099254
trimethyl-[[(2R)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-2-yl]methyl]silane
CID 101395837
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
CID 101469644
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde
CID 101488137
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine?
The IUPAC name of 2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine (CID 54763239) is 2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine.
What is the SMILES notation for 2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine?
The canonical SMILES for 2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine is Cc1ccc(S(=O)(=O)N2C[C@@H](c3ccccc3)C[C@H]2CON2C(C)(C)CCCC2(C)C)cc1.
What is the InChIKey of 2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine?
The InChIKey is WJIIIWQCAPKOFZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H38N2O3S/c1-21-12-14-25(15-13-21)33(30,31)28-19-23(22-10-7-6-8-11-22)18-24(28)20-32-29-26(2,3)16-9-17-27(29,4)5/h6-8,10-15,23-24H,9,16-20H2,1-5H3/t23-,24-/m0/s1.
What are the key properties of 2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine?
2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine has a molecular weight of 470.68 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine is sourced from PubChem (CID 54763239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).