2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone

C26H25F2NO3S — CID 166441532

IUPAC2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C26H25F2NO3S/c1-19-7-13-24(14-8-19)33(31,32)29-17-15-23(16-18-29)26(27,28)25(30)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h2-14,23H,15-18H2,1H3
InChIKeySSUQBORYMKPVHJ-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.58
Rot. Bonds6

About 2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone

2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone (PubChem CID 166441532) has the molecular formula C26H25F2NO3S and a molecular weight of 469.55 g/mol. Its IUPAC name is 2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone
PubChem CID166441532
Molecular FormulaC26H25F2NO3S
Molecular Weight469.55 g/mol
Exact Mass469.15
IUPAC Name2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C26H25F2NO3S/c1-19-7-13-24(14-8-19)33(31,32)29-17-15-23(16-18-29)26(27,28)25(30)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h2-14,23H,15-18H2,1H3
InChIKeySSUQBORYMKPVHJ-UHFFFAOYSA-N
XLogP5.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 24180659
8a-benzyl-2-tosyl-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442926
(R)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442927
8a-benzyl-2-(biphenyl-4-sulfonyl)-1,3,4,7,8,8a-hexahydro-2H-isoquinolin-6-one
CID 44442929
2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone
CID 42627927
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
N-(2-methylpropyl)-4-(1-methylsulfonylpiperidine-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 118724653
8a-benzyl-2-(2-(trifluoromethyl)phenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442913
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73052667
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 52949594
(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 122396743
1-(4Fluorophenylsulphonyl)-4-(4-fluorobenzoyl)piperidine
CID 1085098

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone (CID 166441532) is 2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone is Cc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone?
The InChIKey is SSUQBORYMKPVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO3S/c1-19-7-13-24(14-8-19)33(31,32)29-17-15-23(16-18-29)26(27,28)25(30)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h2-14,23H,15-18H2,1H3.
What are the key properties of 2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone?
2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone has a molecular weight of 469.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 166441532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).