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

C21H27NO3S — CID 102528787

IUPAC2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCOc1ccccc1CC1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO3S/c1-16-9-11-19(12-10-16)26(23,24)22-15-21(2,3)14-18(22)13-17-7-5-6-8-20(17)25-4/h5-12,18H,13-15H2,1-4H3
InChIKeyRTSROBRIHCMIPO-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.04
Rot. Bonds5

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

2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 102528787) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID102528787
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCOc1ccccc1CC1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO3S/c1-16-9-11-19(12-10-16)26(23,24)22-15-21(2,3)14-18(22)13-17-7-5-6-8-20(17)25-4/h5-12,18H,13-15H2,1-4H3
InChIKeyRTSROBRIHCMIPO-UHFFFAOYSA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 155269120
4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102531055
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
CID 78099254
acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
CID 135032555
2-(fluoromethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 134964505
2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102531052
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770
2-(4-chlorophenyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122375223
[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 15707467
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine (CID 102528787) is 2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine is COc1ccccc1CC1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is RTSROBRIHCMIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-16-9-11-19(12-10-16)26(23,24)22-15-21(2,3)14-18(22)13-17-7-5-6-8-20(17)25-4/h5-12,18H,13-15H2,1-4H3.
What are the key properties of 2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 373.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 102528787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).