3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine

C13H17NO2S — CID 11107810

IUPAC3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CC1C
InChIInChI=1S/C13H17NO2S/c1-10-4-6-13(7-5-10)17(15,16)14-8-11(2)12(3)9-14/h4-7,12H,2,8-9H2,1,3H3
InChIKeyPYSRXJIWGMASCP-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.19
Rot. Bonds2

About 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine

3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 11107810) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID11107810
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CC1C
InChIInChI=1S/C13H17NO2S/c1-10-4-6-13(7-5-10)17(15,16)14-8-11(2)12(3)9-14/h4-7,12H,2,8-9H2,1,3H3
InChIKeyPYSRXJIWGMASCP-UHFFFAOYSA-N
XLogP2.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine (CID 11107810) is 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CC1C.
What is the InChIKey of 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is PYSRXJIWGMASCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10-4-6-13(7-5-10)17(15,16)14-8-11(2)12(3)9-14/h4-7,12H,2,8-9H2,1,3H3.
What are the key properties of 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 251.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 11107810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).