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

C14H19NO5S — CID 103535085

IUPAC1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone
SMILESCOC1CN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1OC
InChIInChI=1S/C14H19NO5S/c1-10(16)11-5-4-6-12(7-11)21(17,18)15-8-13(19-2)14(9-15)20-3/h4-7,13-14H,8-9H2,1-3H3
InChIKeyGZTGNEHVQIMIBG-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.92
Rot. Bonds5

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

1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 103535085) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone
PubChem CID103535085
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone
SMILESCOC1CN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1OC
InChIInChI=1S/C14H19NO5S/c1-10(16)11-5-4-6-12(7-11)21(17,18)15-8-13(19-2)14(9-15)20-3/h4-7,13-14H,8-9H2,1-3H3
InChIKeyGZTGNEHVQIMIBG-UHFFFAOYSA-N
XLogP0.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol
CID 103541145
1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 62067980
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 97354833
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate
CID 65245121
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
1-[3-(3-quinolin-2-yloxyazetidin-1-yl)sulfonylphenyl]ethanone
CID 122250642
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120766000
1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 63620570
2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol
CID 103530304
1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone
CID 2561934

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone (CID 103535085) is 1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone is COC1CN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is GZTGNEHVQIMIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(16)11-5-4-6-12(7-11)21(17,18)15-8-13(19-2)14(9-15)20-3/h4-7,13-14H,8-9H2,1-3H3.
What are the key properties of 1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone?
1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 313.38 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 103535085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).