3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one

C18H27NO5S — CID 110416123

IUPAC3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H27NO5S/c1-4-14-7-5-6-11-19(14)18(20)10-12-25(21,22)15-8-9-16(23-2)17(13-15)24-3/h8-9,13-14H,4-7,10-12H2,1-3H3
InChIKeyHOOZFOIAARUZCP-UHFFFAOYSA-N
MW369.48 g/mol
LogP2.66
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one

3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one (PubChem CID 110416123) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one
PubChem CID110416123
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H27NO5S/c1-4-14-7-5-6-11-19(14)18(20)10-12-25(21,22)15-8-9-16(23-2)17(13-15)24-3/h8-9,13-14H,4-7,10-12H2,1-3H3
InChIKeyHOOZFOIAARUZCP-UHFFFAOYSA-N
XLogP2.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125119780
1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125120163
1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355283
3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 110408454
3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490636
3-(3,4-dimethoxyphenyl)sulfonyl-1-(3,5-dimethylmorpholin-4-yl)propan-1-one
CID 110631191
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 110633484
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one;hydrochloride
CID 119637167
2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55544127
1-[(2S)-2-ethylpiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94337272
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 95158836
N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 112995571

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one (CID 110416123) is 3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one is CCC1CCCCN1C(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one?
The InChIKey is HOOZFOIAARUZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-4-14-7-5-6-11-19(14)18(20)10-12-25(21,22)15-8-9-16(23-2)17(13-15)24-3/h8-9,13-14H,4-7,10-12H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one?
3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one has a molecular weight of 369.48 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 110416123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).