2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone

C17H26N2O4S — CID 126450881

IUPAC2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
SMILESCS(=O)(=O)C[C@H]1CCCN(C(=O)Cc2cccc(OCCN)c2)C1
InChIInChI=1S/C17H26N2O4S/c1-24(21,22)13-15-5-3-8-19(12-15)17(20)11-14-4-2-6-16(10-14)23-9-7-18/h2,4,6,10,15H,3,5,7-9,11-13,18H2,1H3/t15-/m0/s1
InChIKeyBDODRLPAOZKKTC-HNNXBMFYSA-N
MW354.47 g/mol
LogP0.85
Rot. Bonds7

About 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone

2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone (PubChem CID 126450881) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
PubChem CID126450881
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
SMILESCS(=O)(=O)C[C@H]1CCCN(C(=O)Cc2cccc(OCCN)c2)C1
InChIInChI=1S/C17H26N2O4S/c1-24(21,22)13-15-5-3-8-19(12-15)17(20)11-14-4-2-6-16(10-14)23-9-7-18/h2,4,6,10,15H,3,5,7-9,11-13,18H2,1H3/t15-/m0/s1
InChIKeyBDODRLPAOZKKTC-HNNXBMFYSA-N
XLogP0.85
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 120727726
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119464795
2-[3-(2-aminoethoxy)phenyl]-1-(3-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171153351
2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 171712197
2-[3-(2-aminoethoxy)phenyl]-1-[(3R)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 126436200
1-(3-aminopiperidin-1-yl)-2-[3-[(3-methylphenyl)methoxy]phenyl]ethanone
CID 119378819
1-(3-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399726
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
[(3S)-1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]methanesulfonamide
CID 96515234
acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 154906782
2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
CID 126427678
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 55220165

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone (CID 126450881) is 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone is CS(=O)(=O)C[C@H]1CCCN(C(=O)Cc2cccc(OCCN)c2)C1.
What is the InChIKey of 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone?
The InChIKey is BDODRLPAOZKKTC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-24(21,22)13-15-5-3-8-19(12-15)17(20)11-14-4-2-6-16(10-14)23-9-7-18/h2,4,6,10,15H,3,5,7-9,11-13,18H2,1H3/t15-/m0/s1.
What are the key properties of 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone?
2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone has a molecular weight of 354.47 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 126450881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).