1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine

C23H38N2O3S — CID 78099254

IUPAC1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)CC2CON2C(C)(C)CCCC2(C)C)cc1
InChIInChI=1S/C23H38N2O3S/c1-18-9-11-20(12-10-18)29(26,27)24-17-21(2,3)15-19(24)16-28-25-22(4,5)13-8-14-23(25,6)7/h9-12,19H,8,13-17H2,1-7H3
InChIKeyIKUCVLOQIRHEGP-UHFFFAOYSA-N
MW422.64 g/mol
LogP4.76
Rot. Bonds5

About 1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine

1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine (PubChem CID 78099254) has the molecular formula C23H38N2O3S and a molecular weight of 422.64 g/mol. Its IUPAC name is 1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine.

Molecular Properties

Compound Name1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
PubChem CID78099254
Molecular FormulaC23H38N2O3S
Molecular Weight422.64 g/mol
Exact Mass422.26
IUPAC Name1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)CC2CON2C(C)(C)CCCC2(C)C)cc1
InChIInChI=1S/C23H38N2O3S/c1-18-9-11-20(12-10-18)29(26,27)24-17-21(2,3)15-19(24)16-28-25-22(4,5)13-8-14-23(25,6)7/h9-12,19H,8,13-17H2,1-7H3
InChIKeyIKUCVLOQIRHEGP-UHFFFAOYSA-N
XLogP4.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine
CID 54763240
4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102531055
2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102528787
2-(fluoromethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 134964505
[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 15707467
2-(4-chlorophenyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122375223
2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane
CID 51032313
1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
CID 101469644
acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
CID 135032555
2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane
CID 122216127
3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane
CID 132574259

Frequently Asked Questions

What is the IUPAC name of 1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
The IUPAC name of 1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine (CID 78099254) is 1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine.
What is the SMILES notation for 1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
The canonical SMILES for 1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine is Cc1ccc(S(=O)(=O)N2CC(C)(C)CC2CON2C(C)(C)CCCC2(C)C)cc1.
What is the InChIKey of 1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
The InChIKey is IKUCVLOQIRHEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3S/c1-18-9-11-20(12-10-18)29(26,27)24-17-21(2,3)15-19(24)16-28-25-22(4,5)13-8-14-23(25,6)7/h9-12,19H,8,13-17H2,1-7H3.
What are the key properties of 1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine has a molecular weight of 422.64 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine is sourced from PubChem (CID 78099254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).