2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone

C16H21Cl2NO4S — CID 176667713

IUPAC2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone
SMILESCC(C)S(=O)(=O)C1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H21Cl2NO4S/c1-11(2)24(21,22)13-5-7-19(8-6-13)16(20)10-23-12-3-4-14(17)15(18)9-12/h3-4,9,11,13H,5-8,10H2,1-2H3
InChIKeyGCXWESLCWQQECK-UHFFFAOYSA-N
MW394.32 g/mol
LogP3.19
Rot. Bonds5

About 2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone

2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone (PubChem CID 176667713) has the molecular formula C16H21Cl2NO4S and a molecular weight of 394.32 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone
PubChem CID176667713
Molecular FormulaC16H21Cl2NO4S
Molecular Weight394.32 g/mol
Exact Mass393.06
IUPAC Name2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone
SMILESCC(C)S(=O)(=O)C1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H21Cl2NO4S/c1-11(2)24(21,22)13-5-7-19(8-6-13)16(20)10-23-12-3-4-14(17)15(18)9-12/h3-4,9,11,13H,5-8,10H2,1-2H3
InChIKeyGCXWESLCWQQECK-UHFFFAOYSA-N
XLogP3.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 55598057
2-(3,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119645223
1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425848
2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55597097
2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124612707
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
1-[1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-yl]pyrrolidin-2-one
CID 154747804
2-(4-chloro-3-methylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958047
1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone
CID 138623889
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 119518644
2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262530

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone (CID 176667713) is 2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone is CC(C)S(=O)(=O)C1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone?
The InChIKey is GCXWESLCWQQECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO4S/c1-11(2)24(21,22)13-5-7-19(8-6-13)16(20)10-23-12-3-4-14(17)15(18)9-12/h3-4,9,11,13H,5-8,10H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone?
2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone has a molecular weight of 394.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone is sourced from PubChem (CID 176667713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).