2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine

C18H21NO2S — CID 24627295

IUPAC2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCCC2Cc2ccccc2)cc1
InChIInChI=1S/C18H21NO2S/c1-15-9-11-18(12-10-15)22(20,21)19-13-5-8-17(19)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3
InChIKeyTYXLMZKVGMPMTK-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.39
Rot. Bonds4

About 2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine

2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 24627295) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID24627295
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCCC2Cc2ccccc2)cc1
InChIInChI=1S/C18H21NO2S/c1-15-9-11-18(12-10-15)22(20,21)19-13-5-8-17(19)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3
InChIKeyTYXLMZKVGMPMTK-UHFFFAOYSA-N
XLogP3.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine (CID 24627295) is 2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCCC2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is TYXLMZKVGMPMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-15-9-11-18(12-10-15)22(20,21)19-13-5-8-17(19)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3.
What are the key properties of 2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine?
2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 315.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 24627295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).