3-(4-propan-2-ylsulfonylphenyl)pyrrolidine

C13H19NO2S — CID 82499538

IUPAC3-(4-propan-2-ylsulfonylphenyl)pyrrolidine
SMILESCC(C)S(=O)(=O)c1ccc(C2CCNC2)cc1
InChIInChI=1S/C13H19NO2S/c1-10(2)17(15,16)13-5-3-11(4-6-13)12-7-8-14-9-12/h3-6,10,12,14H,7-9H2,1-2H3
InChIKeyZZLWNMYWGRFACR-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.95
Rot. Bonds3

About 3-(4-propan-2-ylsulfonylphenyl)pyrrolidine

3-(4-propan-2-ylsulfonylphenyl)pyrrolidine (PubChem CID 82499538) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(4-propan-2-ylsulfonylphenyl)pyrrolidine.

Molecular Properties

Compound Name3-(4-propan-2-ylsulfonylphenyl)pyrrolidine
PubChem CID82499538
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-(4-propan-2-ylsulfonylphenyl)pyrrolidine
SMILESCC(C)S(=O)(=O)c1ccc(C2CCNC2)cc1
InChIInChI=1S/C13H19NO2S/c1-10(2)17(15,16)13-5-3-11(4-6-13)12-7-8-14-9-12/h3-6,10,12,14H,7-9H2,1-2H3
InChIKeyZZLWNMYWGRFACR-UHFFFAOYSA-N
XLogP1.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylsulfonylphenyl)pyrrolidine?
The IUPAC name of 3-(4-propan-2-ylsulfonylphenyl)pyrrolidine (CID 82499538) is 3-(4-propan-2-ylsulfonylphenyl)pyrrolidine.
What is the SMILES notation for 3-(4-propan-2-ylsulfonylphenyl)pyrrolidine?
The canonical SMILES for 3-(4-propan-2-ylsulfonylphenyl)pyrrolidine is CC(C)S(=O)(=O)c1ccc(C2CCNC2)cc1.
What is the InChIKey of 3-(4-propan-2-ylsulfonylphenyl)pyrrolidine?
The InChIKey is ZZLWNMYWGRFACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(2)17(15,16)13-5-3-11(4-6-13)12-7-8-14-9-12/h3-6,10,12,14H,7-9H2,1-2H3.
What are the key properties of 3-(4-propan-2-ylsulfonylphenyl)pyrrolidine?
3-(4-propan-2-ylsulfonylphenyl)pyrrolidine has a molecular weight of 253.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylsulfonylphenyl)pyrrolidine is sourced from PubChem (CID 82499538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).