1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone

C21H25NO3S — CID 157316860

IUPAC1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H25NO3S/c1-16-8-9-21(17(2)14-16)26(24,25)22-12-10-19(11-13-22)20(23)15-18-6-4-3-5-7-18/h3-9,14,19H,10-13,15H2,1-2H3
InChIKeyBDRSFCLBRMLMIM-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.52
Rot. Bonds5

About 1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone

1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone (PubChem CID 157316860) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone
PubChem CID157316860
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H25NO3S/c1-16-8-9-21(17(2)14-16)26(24,25)22-12-10-19(11-13-22)20(23)15-18-6-4-3-5-7-18/h3-9,14,19H,10-13,15H2,1-2H3
InChIKeyBDRSFCLBRMLMIM-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-(4-ethylphenyl)ethanone
CID 162013524
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951631
1-(2,4-dimethylphenyl)sulfonyl-N-[(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 55806118
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 41293895
1-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 41499726
2-chloro-N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 108559899
N-(1-amino-2-methylpropan-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 119522375
N-(2-acetylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26067591
1-(2,4-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 51155545
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38992038
N-(dicyclopropylmethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24620701
N-(3,4-dimethylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915423

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone (CID 157316860) is 1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Cc3ccccc3)CC2)c(C)c1.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone?
The InChIKey is BDRSFCLBRMLMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-16-8-9-21(17(2)14-16)26(24,25)22-12-10-19(11-13-22)20(23)15-18-6-4-3-5-7-18/h3-9,14,19H,10-13,15H2,1-2H3.
What are the key properties of 1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone?
1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone has a molecular weight of 371.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone is sourced from PubChem (CID 157316860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).