1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one

C14H19NO4S — CID 3086705

IUPAC1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one
SMILESCCOC1CCC(=O)N1S(=O)(=O)c1c(C)cccc1C
InChIInChI=1S/C14H19NO4S/c1-4-19-13-9-8-12(16)15(13)20(17,18)14-10(2)6-5-7-11(14)3/h5-7,13H,4,8-9H2,1-3H3
InChIKeyYOIRETUUUKEDKC-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.98
Rot. Bonds4

About 1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one

1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one (PubChem CID 3086705) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one
PubChem CID3086705
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one
SMILESCCOC1CCC(=O)N1S(=O)(=O)c1c(C)cccc1C
InChIInChI=1S/C14H19NO4S/c1-4-19-13-9-8-12(16)15(13)20(17,18)14-10(2)6-5-7-11(14)3/h5-7,13H,4,8-9H2,1-3H3
InChIKeyYOIRETUUUKEDKC-UHFFFAOYSA-N
XLogP1.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one
CID 766932
1-(Benzenesulfonyl)-5-ethoxypyrrolidin-2-one
CID 183090
2-Pyrrolidinone, 5-(1-methylethoxy)-1-(phenylsulfonyl)-
CID 3066887
2-Pyrrolidinone, 1-(phenylsulfonyl)-5-propoxy-
CID 3066888
2-Pyrrolidinone, 5-(1-methylethoxy)-1-((3-(trifluoromethyl)phenyl)sulfonyl)-
CID 3086725
2-Pyrrolidinone, 5-ethoxy-1-((2-phenylethenyl)sulfonyl)-
CID 6450615
2-Pyrrolidinone, 5-methoxy-1-((2-phenylethenyl)sulfonyl)-
CID 6450617
2-Pyrrolidinone, 1-((2-phenylethenyl)sulfonyl)-5-propoxy-
CID 6450618
2-Pyrrolidinone, 5-(1-methylethoxy)-1-((2-phenylethenyl)sulfonyl)-
CID 6450619
2-Pyrrolidinone, 1-((3,5-bis(trifluoromethyl)phenyl)sulfonyl)-5-ethoxy-
CID 3066890
2-Pyrrolidinone, 5-ethoxy-1-((3-(trifluoromethyl)phenyl)sulfonyl)-
CID 3086690
2-Pyrrolidinone, 5-ethoxy-1-((4-methylphenyl)sulfonyl)-
CID 3086694

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one (CID 3086705) is 1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one is CCOC1CCC(=O)N1S(=O)(=O)c1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one?
The InChIKey is YOIRETUUUKEDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-4-19-13-9-8-12(16)15(13)20(17,18)14-10(2)6-5-7-11(14)3/h5-7,13H,4,8-9H2,1-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one?
1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one has a molecular weight of 297.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)sulfonyl-5-ethoxypyrrolidin-2-one is sourced from PubChem (CID 3086705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).