3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine

C15H23NO2S — CID 113415005

IUPAC3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccccc1S(=O)(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C15H23NO2S/c1-12-7-5-6-8-14(12)19(17,18)16-10-9-13(11-16)15(2,3)4/h5-8,13H,9-11H2,1-4H3
InChIKeyUHHXLMQIDUSMCK-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.05
Rot. Bonds2

About 3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine

3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine (PubChem CID 113415005) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine
PubChem CID113415005
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccccc1S(=O)(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C15H23NO2S/c1-12-7-5-6-8-14(12)19(17,18)16-10-9-13(11-16)15(2,3)4/h5-8,13H,9-11H2,1-4H3
InChIKeyUHHXLMQIDUSMCK-UHFFFAOYSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477
3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989146
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 115917723
1-[1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 112627615
1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane
CID 562883
3-(furan-2-yl)-1-(2-methylphenyl)sulfonylpyrrolidine
CID 110423892
4-methyl-5-[(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-pyrazole
CID 125005055
3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline
CID 114380136
2-(3-tert-butylpyrrolidin-1-yl)sulfonyl-3-fluoropyridine
CID 103300413
methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79476883

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine (CID 113415005) is 3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine is Cc1ccccc1S(=O)(=O)N1CCC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine?
The InChIKey is UHHXLMQIDUSMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-12-7-5-6-8-14(12)19(17,18)16-10-9-13(11-16)15(2,3)4/h5-8,13H,9-11H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine?
3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine has a molecular weight of 281.42 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 113415005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).