1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone

C20H23NO3S — CID 20644460

IUPAC1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone
SMILESCC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C20H23NO3S/c1-16-8-10-19(11-9-16)25(23,24)21-14-12-20(13-15-21,17(2)22)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3
InChIKeyYNLNHMCVQZLBSO-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.31
Rot. Bonds4

About 1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone

1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone (PubChem CID 20644460) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone
PubChem CID20644460
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone
SMILESCC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C20H23NO3S/c1-16-8-10-19(11-9-16)25(23,24)21-14-12-20(13-15-21,17(2)22)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3
InChIKeyYNLNHMCVQZLBSO-UHFFFAOYSA-N
XLogP3.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone (CID 20644460) is 1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone is CC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone?
The InChIKey is YNLNHMCVQZLBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-16-8-10-19(11-9-16)25(23,24)21-14-12-20(13-15-21,17(2)22)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone?
1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone has a molecular weight of 357.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone is sourced from PubChem (CID 20644460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).