1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one

C14H19NO3S — CID 79546629

IUPAC1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C14H19NO3S/c1-11-5-3-7-14(9-11)19(17,18)15-8-4-6-13(15)10-12(2)16/h3,5,7,9,13H,4,6,8,10H2,1-2H3
InChIKeyBWUDSDRFMLPGOJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.13
Rot. Bonds4

About 1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one

1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one (PubChem CID 79546629) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
PubChem CID79546629
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C14H19NO3S/c1-11-5-3-7-14(9-11)19(17,18)15-8-4-6-13(15)10-12(2)16/h3,5,7,9,13H,4,6,8,10H2,1-2H3
InChIKeyBWUDSDRFMLPGOJ-UHFFFAOYSA-N
XLogP2.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546295
2-ethyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110604689
[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988815
1-[1-(2,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546130
2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80676500
1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546215
N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
CID 69081431
N-[[1-(3-methylphenyl)sulfonylpiperidin-2-yl]methyl]ethanamine
CID 63879819
1-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 66260795
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 79028773
2-methyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110728239
N-(2-bicyclo[3.3.1]nonanyl)-2-[(2R)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]acetamide;methane
CID 87686417

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one (CID 79546629) is 1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one is CC(=O)CC1CCCN1S(=O)(=O)c1cccc(C)c1.
What is the InChIKey of 1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
The InChIKey is BWUDSDRFMLPGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11-5-3-7-14(9-11)19(17,18)15-8-4-6-13(15)10-12(2)16/h3,5,7,9,13H,4,6,8,10H2,1-2H3.
What are the key properties of 1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one has a molecular weight of 281.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 79546629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).