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

C24H38N2O3S — CID 54763240

IUPAC2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine
SMILESC=CC[C@H]1C[C@@H](CON2C(C)(C)CCCC2(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C24H38N2O3S/c1-7-9-20-16-21(18-29-26-23(3,4)14-8-15-24(26,5)6)25(17-20)30(27,28)22-12-10-19(2)11-13-22/h7,10-13,20-21H,1,8-9,14-18H2,2-6H3/t20-,21-/m0/s1
InChIKeyMXSLIRHOLBBLPZ-SFTDATJTSA-N
MW434.65 g/mol
LogP4.93
Rot. Bonds7

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

2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine (PubChem CID 54763240) has the molecular formula C24H38N2O3S and a molecular weight of 434.65 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine
PubChem CID54763240
Molecular FormulaC24H38N2O3S
Molecular Weight434.65 g/mol
Exact Mass434.26
IUPAC Name2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine
SMILESC=CC[C@H]1C[C@@H](CON2C(C)(C)CCCC2(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C24H38N2O3S/c1-7-9-20-16-21(18-29-26-23(3,4)14-8-15-24(26,5)6)25(17-20)30(27,28)22-12-10-19(2)11-13-22/h7,10-13,20-21H,1,8-9,14-18H2,2-6H3/t20-,21-/m0/s1
InChIKeyMXSLIRHOLBBLPZ-SFTDATJTSA-N
XLogP4.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2,6,6-tetramethyl-1-[[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-yl]methoxy]piperidine
CID 54763239
1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
CID 78099254
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 102055849
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine
CID 102456735
5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 11109078
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylazetidine
CID 134927481
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
CID 101469644
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2S,3R)-2-ethenyl-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidine
CID 102255866

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine?
The IUPAC name of 2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine (CID 54763240) is 2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine.
What is the SMILES notation for 2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine?
The canonical SMILES for 2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine is C=CC[C@H]1C[C@@H](CON2C(C)(C)CCCC2(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine?
The InChIKey is MXSLIRHOLBBLPZ-SFTDATJTSA-N. The full InChI is InChI=1S/C24H38N2O3S/c1-7-9-20-16-21(18-29-26-23(3,4)14-8-15-24(26,5)6)25(17-20)30(27,28)22-12-10-19(2)11-13-22/h7,10-13,20-21H,1,8-9,14-18H2,2-6H3/t20-,21-/m0/s1.
What are the key properties of 2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine?
2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine has a molecular weight of 434.65 g/mol, XLogP of 4.93, 7 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,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine is sourced from PubChem (CID 54763240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).