5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C12H15NO3S — CID 563068

IUPAC5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CCC2C)cc1
InChIInChI=1S/C12H15NO3S/c1-9-3-6-11(7-4-9)17(15,16)13-10(2)5-8-12(13)14/h3-4,6-7,10H,5,8H2,1-2H3
InChIKeyKPQWUEGGQXKYOT-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.69
Rot. Bonds2

About 5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 563068) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID563068
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CCC2C)cc1
InChIInChI=1S/C12H15NO3S/c1-9-3-6-11(7-4-9)17(15,16)13-10(2)5-8-12(13)14/h3-4,6-7,10H,5,8H2,1-2H3
InChIKeyKPQWUEGGQXKYOT-UHFFFAOYSA-N
XLogP1.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 563068) is 5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)CCC2C)cc1.
What is the InChIKey of 5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is KPQWUEGGQXKYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-3-6-11(7-4-9)17(15,16)13-10(2)5-8-12(13)14/h3-4,6-7,10H,5,8H2,1-2H3.
What are the key properties of 5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 253.32 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 563068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).