1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone

C21H25NO3S — CID 11417406

IUPAC1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H25NO3S/c1-16-3-9-21(10-4-16)26(24,25)22-13-11-19(12-14-22)15-18-5-7-20(8-6-18)17(2)23/h3-10,19H,11-15H2,1-2H3
InChIKeyZTFAQKBVPNJAFP-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.84
Rot. Bonds5

About 1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone

1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone (PubChem CID 11417406) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
PubChem CID11417406
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H25NO3S/c1-16-3-9-21(10-4-16)26(24,25)22-13-11-19(12-14-22)15-18-5-7-20(8-6-18)17(2)23/h3-10,19H,11-15H2,1-2H3
InChIKeyZTFAQKBVPNJAFP-UHFFFAOYSA-N
XLogP3.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134960206
4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
CID 90488105
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
N-(4-acetylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197196
1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 53130647
1-[4-(cyclooctylmethyl)phenyl]ethanone
CID 154098727
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 63222011
1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
(4-fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
(4-chlorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438183
1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 71809864
1-[4-[3-[1-(4-methylphenyl)sulfonylaziridin-2-yl]propyl]phenyl]ethanone
CID 11256852

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone (CID 11417406) is 1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(CC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone?
The InChIKey is ZTFAQKBVPNJAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-16-3-9-21(10-4-16)26(24,25)22-13-11-19(12-14-22)15-18-5-7-20(8-6-18)17(2)23/h3-10,19H,11-15H2,1-2H3.
What are the key properties of 1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone?
1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone has a molecular weight of 371.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 11417406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).