1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one

C13H17NO3S — CID 766932

IUPAC1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-one
SMILESCC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCCC2=O)C
InChIInChI=1S/C13H17NO3S/c1-9-7-10(2)13(11(3)8-9)18(16,17)14-6-4-5-12(14)15/h7-8H,4-6H2,1-3H3
InChIKeyUVXZHJFRFIKQMT-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.00
Rot. Bonds2

About 1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one

1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one (PubChem CID 766932) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one
PubChem CID766932
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-one
SMILESCC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCCC2=O)C
InChIInChI=1S/C13H17NO3S/c1-9-7-10(2)13(11(3)8-9)18(16,17)14-6-4-5-12(14)15/h7-8H,4-6H2,1-3H3
InChIKeyUVXZHJFRFIKQMT-UHFFFAOYSA-N
XLogP2.00
TPSA62.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity414

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one (CID 766932) is 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one is CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCCC2=O)C.
What is the InChIKey of 1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one?
The InChIKey is UVXZHJFRFIKQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-7-10(2)13(11(3)8-9)18(16,17)14-6-4-5-12(14)15/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one?
1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one has a molecular weight of 267.35 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one is sourced from PubChem (CID 766932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).