3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine

C21H27NO2S — CID 132966939

IUPAC3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC(c3ccc(C(C)(C)C)cc3)C2)cc1
InChIInChI=1S/C21H27NO2S/c1-16-5-11-20(12-6-16)25(23,24)22-14-13-18(15-22)17-7-9-19(10-8-17)21(2,3)4/h5-12,18H,13-15H2,1-4H3
InChIKeyBEZRXRXKJKYEOL-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.47
Rot. Bonds3

About 3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine

3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 132966939) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID132966939
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC(c3ccc(C(C)(C)C)cc3)C2)cc1
InChIInChI=1S/C21H27NO2S/c1-16-5-11-20(12-6-16)25(23,24)22-14-13-18(15-22)17-7-9-19(10-8-17)21(2,3)4/h5-12,18H,13-15H2,1-4H3
InChIKeyBEZRXRXKJKYEOL-UHFFFAOYSA-N
XLogP4.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane
CID 164682665
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
CID 171769023
4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine
CID 175652484
(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 139089883
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236
(3S,4R)-3-(2-chloropropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 102179755
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
4-(3-phenylpyrrolidin-1-yl)sulfonylphenol
CID 62133605

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine (CID 132966939) is 3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCC(c3ccc(C(C)(C)C)cc3)C2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is BEZRXRXKJKYEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-16-5-11-20(12-6-16)25(23,24)22-14-13-18(15-22)17-7-9-19(10-8-17)21(2,3)4/h5-12,18H,13-15H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 357.52 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 132966939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).