2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one

C25H23F2NO3S — CID 90937513

IUPAC2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccccc1S(=O)(=O)N1CCC(=O)CC1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H23F2NO3S/c1-17-4-2-3-5-24(17)32(30,31)28-15-14-22(29)16-23(28)25(18-6-10-20(26)11-7-18)19-8-12-21(27)13-9-19/h2-13,23,25H,14-16H2,1H3
InChIKeyOJXBWQSWULUHNL-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.83
Rot. Bonds5

About 2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one

2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one (PubChem CID 90937513) has the molecular formula C25H23F2NO3S and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one
PubChem CID90937513
Molecular FormulaC25H23F2NO3S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Name2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccccc1S(=O)(=O)N1CCC(=O)CC1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H23F2NO3S/c1-17-4-2-3-5-24(17)32(30,31)28-15-14-22(29)16-23(28)25(18-6-10-20(26)11-7-18)19-8-12-21(27)13-9-19/h2-13,23,25H,14-16H2,1H3
InChIKeyOJXBWQSWULUHNL-UHFFFAOYSA-N
XLogP4.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzenepropanamide, N-[1-[4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-4-piperidinyl]-N-propyl-
CID 478452
8a-benzyl-2-(4-fluorophenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442918
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
N-{1-[(R)-4-(Benzenesulfonyl-methyl-amino)-3-phenyl-butyl]-piperidin-4-yl}-3-phenyl-N-propyl-propionamide
CID 44461835
8a-benzyl-2-(2-(trifluoromethyl)phenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442913
1-(4-Methylphenyl)sulfonyl-2-phenylpiperidin-4-one
CID 44825800
1-[4-Methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384230
1-(4Fluorophenylsulphonyl)-4-(4-fluorobenzoyl)piperidine
CID 1085098
1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384231
(1S,3S,4S)-2-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.2]octan-5-one
CID 177638426
1-(4-Fluorophenyl)-5-methyl-3-tosyl-3-azabicyclo[3.3.1]nonan-7-one
CID 74627751
[1-(Benzenesulfonyl)-4-(4-fluorophenyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 102053059

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one?
The IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one (CID 90937513) is 2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one?
The canonical SMILES for 2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one is Cc1ccccc1S(=O)(=O)N1CCC(=O)CC1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one?
The InChIKey is OJXBWQSWULUHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO3S/c1-17-4-2-3-5-24(17)32(30,31)28-15-14-22(29)16-23(28)25(18-6-10-20(26)11-7-18)19-8-12-21(27)13-9-19/h2-13,23,25H,14-16H2,1H3.
What are the key properties of 2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one?
2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one has a molecular weight of 455.53 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 90937513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).