2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one

C21H25NO3S — CID 4204809

IUPAC2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(CN2CCCCC2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H25NO3S/c1-17-10-12-19(13-11-17)26(24,25)20(16-22-14-6-3-7-15-22)21(23)18-8-4-2-5-9-18/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3
InChIKeyRBFYUNLUTIBTEA-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.51
Rot. Bonds6

About 2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one

2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one (PubChem CID 4204809) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one
PubChem CID4204809
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(CN2CCCCC2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H25NO3S/c1-17-10-12-19(13-11-17)26(24,25)20(16-22-14-6-3-7-15-22)21(23)18-8-4-2-5-9-18/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3
InChIKeyRBFYUNLUTIBTEA-UHFFFAOYSA-N
XLogP3.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
CID 3078025
(2S)-1-(4-methylphenyl)sulfonyl-3-piperidin-1-ylpropan-2-ol
CID 118527312
(Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CID 56960042
(E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one
CID 139047659
1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 71344000
methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate
CID 22467076
1,2-diphenyl-3-pyrrolidin-1-ylpropan-1-one chloride
CID 53347376
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743
(2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione
CID 41137585
(2S)-2-methyl-3-[4-[(2R)-2-methyl-3-oxo-3-phenylpropyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 92774232
2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone
CID 86259619

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one (CID 4204809) is 2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one is Cc1ccc(S(=O)(=O)C(CN2CCCCC2)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one?
The InChIKey is RBFYUNLUTIBTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-17-10-12-19(13-11-17)26(24,25)20(16-22-14-6-3-7-15-22)21(23)18-8-4-2-5-9-18/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one?
2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one has a molecular weight of 371.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1-phenyl-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 4204809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).