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

C12H13NO3S — CID 122377607

IUPAC5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESC=C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13NO3S/c1-9-3-6-11(7-4-9)17(15,16)13-10(2)5-8-12(13)14/h3-4,6-7H,2,5,8H2,1H3
InChIKeyLLJPJFBGMZYDEV-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.82
Rot. Bonds2

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

5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 122377607) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID122377607
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESC=C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13NO3S/c1-9-3-6-11(7-4-9)17(15,16)13-10(2)5-8-12(13)14/h3-4,6-7H,2,5,8H2,1H3
InChIKeyLLJPJFBGMZYDEV-UHFFFAOYSA-N
XLogP1.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
1-(4-Phenylphenyl)sulfonylpyrrolidine-2,5-dione
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1-(p-Tolylthio)pyrrolidine-2,5-dione
CID 11298995
(4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one
CID 125483189
1-(4-Fluorophenyl)sulfonyl-5-methylidenepyrrolidin-2-one
CID 139048110
2-Pyrrolidinone, 5-methyl-1-[(4-methylphenyl)sulfonyl]-
CID 563068
5-Methyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one
CID 10936272
N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]propanamide
CID 11000027
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870
1-{[(4-Methylphenyl)sulfonyl]oxy}pyrrolidine-2,5-dione
CID 9795395
3-Bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 22403688
1-(4-Propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione
CID 154709872

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 122377607) is 5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is C=C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is LLJPJFBGMZYDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-9-3-6-11(7-4-9)17(15,16)13-10(2)5-8-12(13)14/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of 5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 251.31 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 122377607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).