[4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone

C21H25NO5S — CID 67169946

IUPAC[4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCCOc1cccc(OC2CCN(C(=O)c3cccc(S(C)(=O)=O)c3)CC2)c1
InChIInChI=1S/C21H25NO5S/c1-3-26-18-7-5-8-19(15-18)27-17-10-12-22(13-11-17)21(23)16-6-4-9-20(14-16)28(2,24)25/h4-9,14-15,17H,3,10-13H2,1-2H3
InChIKeyKRXKAHOCWDKNAZ-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.17
Rot. Bonds6

About [4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone

[4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 67169946) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID67169946
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCCOc1cccc(OC2CCN(C(=O)c3cccc(S(C)(=O)=O)c3)CC2)c1
InChIInChI=1S/C21H25NO5S/c1-3-26-18-7-5-8-19(15-18)27-17-10-12-22(13-11-17)21(23)16-6-4-9-20(14-16)28(2,24)25/h4-9,14-15,17H,3,10-13H2,1-2H3
InChIKeyKRXKAHOCWDKNAZ-UHFFFAOYSA-N
XLogP3.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 22397435
3-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]benzenesulfonamide
CID 67168848
(1,3-dimethylindazol-5-yl)-[4-(3-ethoxyphenoxy)piperidin-1-yl]methanone
CID 140595019
[4-(ethylamino)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 60819092
1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587113
(3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 71462391
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
4-(1-benzoylpiperidin-4-yl)oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 25204715
(3-ethoxyphenyl)-piperazin-1-ylmethanone
CID 39255484
1-(3-methylsulfonylbenzoyl)piperidin-4-one
CID 22397490
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495905

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone (CID 67169946) is [4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone is CCOc1cccc(OC2CCN(C(=O)c3cccc(S(C)(=O)=O)c3)CC2)c1.
What is the InChIKey of [4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is KRXKAHOCWDKNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-3-26-18-7-5-8-19(15-18)27-17-10-12-22(13-11-17)21(23)16-6-4-9-20(14-16)28(2,24)25/h4-9,14-15,17H,3,10-13H2,1-2H3.
What are the key properties of [4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
[4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 403.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 67169946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).