1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone

C21H25NO4S — CID 110411301

IUPAC1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(COc3ccc(C)cc3)CC2)c1
InChIInChI=1S/C21H25NO4S/c1-16-6-8-20(9-7-16)26-15-18-10-12-22(13-11-18)27(24,25)21-5-3-4-19(14-21)17(2)23/h3-9,14,18H,10-13,15H2,1-2H3
InChIKeyIUAATPOBWUVRJI-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.68
Rot. Bonds6

About 1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone

1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 110411301) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID110411301
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(COc3ccc(C)cc3)CC2)c1
InChIInChI=1S/C21H25NO4S/c1-16-6-8-20(9-7-16)26-15-18-10-12-22(13-11-18)27(24,25)21-5-3-4-19(14-21)17(2)23/h3-9,14,18H,10-13,15H2,1-2H3
InChIKeyIUAATPOBWUVRJI-UHFFFAOYSA-N
XLogP3.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 62067980
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid
CID 24966173
1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9301071
(3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 18287959
1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 71781202
1-(3-acetylphenyl)sulfonyl-N-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 40897728
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 97354833
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55473085
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone (CID 110411301) is 1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCC(COc3ccc(C)cc3)CC2)c1.
What is the InChIKey of 1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is IUAATPOBWUVRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-16-6-8-20(9-7-16)26-15-18-10-12-22(13-11-18)27(24,25)21-5-3-4-19(14-21)17(2)23/h3-9,14,18H,10-13,15H2,1-2H3.
What are the key properties of 1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 387.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 110411301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).