1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone

C21H25NO3S — CID 53384230

IUPAC1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
SMILESCC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C(c2ccccc2)CC1C
InChIInChI=1S/C21H25NO3S/c1-15-9-11-19(12-10-15)26(24,25)22-14-20(17(3)23)16(2)13-21(22)18-7-5-4-6-8-18/h4-12,16,20-21H,13-14H2,1-3H3
InChIKeyLJJAHPHAPWPSHP-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.97
Rot. Bonds4

About 1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone

1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone (PubChem CID 53384230) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
PubChem CID53384230
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
SMILESCC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C(c2ccccc2)CC1C
InChIInChI=1S/C21H25NO3S/c1-15-9-11-19(12-10-15)26(24,25)22-14-20(17(3)23)16(2)13-21(22)18-7-5-4-6-8-18/h4-12,16,20-21H,13-14H2,1-3H3
InChIKeyLJJAHPHAPWPSHP-UHFFFAOYSA-N
XLogP3.97
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone?
The IUPAC name of 1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone (CID 53384230) is 1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone?
The canonical SMILES for 1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone is CC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C(c2ccccc2)CC1C.
What is the InChIKey of 1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone?
The InChIKey is LJJAHPHAPWPSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-15-9-11-19(12-10-15)26(24,25)22-14-20(17(3)23)16(2)13-21(22)18-7-5-4-6-8-18/h4-12,16,20-21H,13-14H2,1-3H3.
What are the key properties of 1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone?
1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone has a molecular weight of 371.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone is sourced from PubChem (CID 53384230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).