1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide

C18H19F4N3O6S3 — CID 52948135

IUPAC1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide
SMILESO=S(=O)(c1ccccc1F)c1ncccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H19F4N3O6S3/c19-14-4-1-2-5-15(14)32(26,27)17-16(6-3-9-23-17)33(28,29)25-10-7-13(8-11-25)12-24-34(30,31)18(20,21)22/h1-6,9,13,24H,7-8,10-12H2
InChIKeyLAMCHEDTFNJHQD-UHFFFAOYSA-N
MW545.56 g/mol
LogP1.89
Rot. Bonds7

About 1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide

1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide (PubChem CID 52948135) has the molecular formula C18H19F4N3O6S3 and a molecular weight of 545.56 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide
PubChem CID52948135
Molecular FormulaC18H19F4N3O6S3
Molecular Weight545.56 g/mol
Exact Mass545.04
IUPAC Name1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide
SMILESO=S(=O)(c1ccccc1F)c1ncccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H19F4N3O6S3/c19-14-4-1-2-5-15(14)32(26,27)17-16(6-3-9-23-17)33(28,29)25-10-7-13(8-11-25)12-24-34(30,31)18(20,21)22/h1-6,9,13,24H,7-8,10-12H2
InChIKeyLAMCHEDTFNJHQD-UHFFFAOYSA-N
XLogP1.89
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide (CID 52948135) is 1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide is O=S(=O)(c1ccccc1F)c1ncccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide?
The InChIKey is LAMCHEDTFNJHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O6S3/c19-14-4-1-2-5-15(14)32(26,27)17-16(6-3-9-23-17)33(28,29)25-10-7-13(8-11-25)12-24-34(30,31)18(20,21)22/h1-6,9,13,24H,7-8,10-12H2.
What are the key properties of 1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide?
1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 545.56 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[[1-[[2-(2-fluorophenyl)sulfonyl-3-pyridinyl]sulfonyl]piperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 52948135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).