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

C24H28F3NO5S2 — CID 59447282

IUPAC2-(benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H28F3NO5S2/c1-17(34(30,31)20-9-5-4-6-10-20)22(29)28-14-12-18(13-15-28)23(2,3)35(32,33)21-11-7-8-19(16-21)24(25,26)27/h4-11,16-18H,12-15H2,1-3H3
InChIKeyLTHLIKBKRSPKIQ-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.36
Rot. Bonds6

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

2-(benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 59447282) has the molecular formula C24H28F3NO5S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
PubChem CID59447282
Molecular FormulaC24H28F3NO5S2
Molecular Weight531.62 g/mol
Exact Mass531.14
IUPAC Name2-(benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H28F3NO5S2/c1-17(34(30,31)20-9-5-4-6-10-20)22(29)28-14-12-18(13-15-28)23(2,3)35(32,33)21-11-7-8-19(16-21)24(25,26)27/h4-11,16-18H,12-15H2,1-3H3
InChIKeyLTHLIKBKRSPKIQ-UHFFFAOYSA-N
XLogP4.36
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (CID 59447282) is 2-(benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is CC(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)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is LTHLIKBKRSPKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO5S2/c1-17(34(30,31)20-9-5-4-6-10-20)22(29)28-14-12-18(13-15-28)23(2,3)35(32,33)21-11-7-8-19(16-21)24(25,26)27/h4-11,16-18H,12-15H2,1-3H3.
What are the key properties of 2-(benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
2-(benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 531.62 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59447282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).