N-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide

C19H27F3N2O5S2 — CID 59447367

IUPACN-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide
SMILESCC(C)(C1CCN(C(=O)CCNS(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H27F3N2O5S2/c1-18(2,31(28,29)16-6-4-5-15(13-16)19(20,21)22)14-8-11-24(12-9-14)17(25)7-10-23-30(3,26)27/h4-6,13-14,23H,7-12H2,1-3H3
InChIKeyOHWXGBUEYFVZDB-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.44
Rot. Bonds7

About N-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide

N-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide (PubChem CID 59447367) has the molecular formula C19H27F3N2O5S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide
PubChem CID59447367
Molecular FormulaC19H27F3N2O5S2
Molecular Weight484.56 g/mol
Exact Mass484.13
IUPAC NameN-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide
SMILESCC(C)(C1CCN(C(=O)CCNS(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H27F3N2O5S2/c1-18(2,31(28,29)16-6-4-5-15(13-16)19(20,21)22)14-8-11-24(12-9-14)17(25)7-10-23-30(3,26)27/h4-6,13-14,23H,7-12H2,1-3H3
InChIKeyOHWXGBUEYFVZDB-UHFFFAOYSA-N
XLogP2.44
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide (CID 59447367) is N-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide is CC(C)(C1CCN(C(=O)CCNS(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide?
The InChIKey is OHWXGBUEYFVZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O5S2/c1-18(2,31(28,29)16-6-4-5-15(13-16)19(20,21)22)14-8-11-24(12-9-14)17(25)7-10-23-30(3,26)27/h4-6,13-14,23H,7-12H2,1-3H3.
What are the key properties of N-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide?
N-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide has a molecular weight of 484.56 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 59447367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).