1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine

C15H23NO2S — CID 73053511

IUPAC1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine
SMILESCc1ccc(CS(=O)(=O)CCCN2CCCC2)cc1
InChIInChI=1S/C15H23NO2S/c1-14-5-7-15(8-6-14)13-19(17,18)12-4-11-16-9-2-3-10-16/h5-8H,2-4,9-13H2,1H3
InChIKeyQFYUCDDUHZDGKA-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.40
Rot. Bonds6

About 1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine

1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine (PubChem CID 73053511) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine
PubChem CID73053511
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine
SMILESCc1ccc(CS(=O)(=O)CCCN2CCCC2)cc1
InChIInChI=1S/C15H23NO2S/c1-14-5-7-15(8-6-14)13-19(17,18)12-4-11-16-9-2-3-10-16/h5-8H,2-4,9-13H2,1H3
InChIKeyQFYUCDDUHZDGKA-UHFFFAOYSA-N
XLogP2.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine?
The IUPAC name of 1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine (CID 73053511) is 1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine.
What is the SMILES notation for 1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine?
The canonical SMILES for 1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine is Cc1ccc(CS(=O)(=O)CCCN2CCCC2)cc1.
What is the InChIKey of 1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine?
The InChIKey is QFYUCDDUHZDGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-14-5-7-15(8-6-14)13-19(17,18)12-4-11-16-9-2-3-10-16/h5-8H,2-4,9-13H2,1H3.
What are the key properties of 1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine?
1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine has a molecular weight of 281.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidine is sourced from PubChem (CID 73053511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).