2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

C25H30F3NO5S2 — CID 59447185

IUPAC2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H30F3NO5S2/c1-23(2,36(33,34)21-12-8-9-19(17-21)25(26,27)28)18-13-15-29(16-14-18)22(30)24(3,4)35(31,32)20-10-6-5-7-11-20/h5-12,17-18H,13-16H2,1-4H3
InChIKeyYWZVNLDENQDUBC-UHFFFAOYSA-N
MW545.65 g/mol
LogP4.75
Rot. Bonds6

About 2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 59447185) has the molecular formula C25H30F3NO5S2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
PubChem CID59447185
Molecular FormulaC25H30F3NO5S2
Molecular Weight545.65 g/mol
Exact Mass545.15
IUPAC Name2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H30F3NO5S2/c1-23(2,36(33,34)21-12-8-9-19(17-21)25(26,27)28)18-13-15-29(16-14-18)22(30)24(3,4)35(31,32)20-10-6-5-7-11-20/h5-12,17-18H,13-16H2,1-4H3
InChIKeyYWZVNLDENQDUBC-UHFFFAOYSA-N
XLogP4.75
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-(4-fluoro-1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(3-((4-fluorophenyl)sulfonyl)-3-(4-(perfluoropropan-2-yl)phenyl)pyrrolidin-1-yl)methanone
CID 118208184
1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 118217596
(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217911
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 118217927
(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217847
(1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 118217965
(1,1-Dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone
CID 123840483
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 2591961
3-Methyl-1-({1-[(4-methylphenyl)sulfonyl]cyclopropyl}carbonyl)piperidine
CID 3243009
(4-Phenylpiperidin-1-yl)-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 24242128
2-Phenylsulfanyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 16290091
4-{4-[(3-Methylphenyl)thio]-1-piperidinyl}-4-oxo-1-butanesulfonamide
CID 70745652

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (CID 59447185) is 2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is CC(C)(C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is YWZVNLDENQDUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO5S2/c1-23(2,36(33,34)21-12-8-9-19(17-21)25(26,27)28)18-13-15-29(16-14-18)22(30)24(3,4)35(31,32)20-10-6-5-7-11-20/h5-12,17-18H,13-16H2,1-4H3.
What are the key properties of 2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 545.65 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59447185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).