1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone

C13H17NO3S — CID 12643844

IUPAC1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
SMILESCC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO3S/c1-10-5-7-12(8-6-10)18(16,17)14-9-3-4-13(14)11(2)15/h5-8,13H,3-4,9H2,1-2H3
InChIKeyHZVPAZFEMPXBEL-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.74
Rot. Bonds3

About 1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone

1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone (PubChem CID 12643844) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
PubChem CID12643844
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
SMILESCC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO3S/c1-10-5-7-12(8-6-10)18(16,17)14-9-3-4-13(14)11(2)15/h5-8,13H,3-4,9H2,1-2H3
InChIKeyHZVPAZFEMPXBEL-UHFFFAOYSA-N
XLogP1.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Tosylpiperidin-4-one
CID 560957
Tosyl-D-Proline
CID 445504
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CID 563461
1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
(2S)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 691957
1-[(4-Methylphenyl)sulfonyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinone
CID 2956144
1-[(4-Methylphenyl)sulfonyl]-5-(piperidin-1-ylcarbonyl)pyrrolidin-2-one
CID 2956252
1-{1-[(4-Methylphenyl)sulfonyl]prolyl}azepane
CID 2964486
methyl (2S)-1-(4-methylbenzenesulfonyl)-4-oxopyrrolidine-2-carboxylate
CID 44576563
5-Oxo-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid amide
CID 2956935
1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone (CID 12643844) is 1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone is CC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone?
The InChIKey is HZVPAZFEMPXBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-5-7-12(8-6-10)18(16,17)14-9-3-4-13(14)11(2)15/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone?
1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone has a molecular weight of 267.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 12643844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).