1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone

C14H19NO3S — CID 79036967

IUPAC1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC(C)C(C)C2)cc1
InChIInChI=1S/C14H19NO3S/c1-10-8-15(9-11(10)2)19(17,18)14-6-4-13(5-7-14)12(3)16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyXFYBFXLDYLHDCY-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.17
Rot. Bonds3

About 1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone

1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 79036967) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
PubChem CID79036967
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC(C)C(C)C2)cc1
InChIInChI=1S/C14H19NO3S/c1-10-8-15(9-11(10)2)19(17,18)14-6-4-13(5-7-14)12(3)16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyXFYBFXLDYLHDCY-UHFFFAOYSA-N
XLogP2.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3,4-dimethylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 63620566
1-[4-(3-cyclohexylsulfonylazetidin-1-yl)sulfonylphenyl]ethanone
CID 90594011
(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2634805
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 63222011
1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone
CID 124856123
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
1-[4-(3-phenylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 51055236
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 106668323

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone (CID 79036967) is 1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CC(C)C(C)C2)cc1.
What is the InChIKey of 1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is XFYBFXLDYLHDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-8-15(9-11(10)2)19(17,18)14-6-4-13(5-7-14)12(3)16/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone?
1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 281.38 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 79036967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).