1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide

C21H21F4N3O6S3 — CID 10175260

IUPAC1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide
SMILESO=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C21H21F4N3O6S3/c22-17-6-2-4-8-19(17)35(29,30)28-18-7-3-1-5-16(18)13-20(28)36(31,32)27-11-9-15(10-12-27)14-26-37(33,34)21(23,24)25/h1-8,13,15,26H,9-12,14H2
InChIKeyLBFUAIJBJBAUPA-UHFFFAOYSA-N
MW583.61 g/mol
LogP2.86
Rot. Bonds7

About 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide

1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide (PubChem CID 10175260) has the molecular formula C21H21F4N3O6S3 and a molecular weight of 583.61 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide
PubChem CID10175260
Molecular FormulaC21H21F4N3O6S3
Molecular Weight583.61 g/mol
Exact Mass583.05
IUPAC Name1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide
SMILESO=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C21H21F4N3O6S3/c22-17-6-2-4-8-19(17)35(29,30)28-18-7-3-1-5-16(18)13-20(28)36(31,32)27-11-9-15(10-12-27)14-26-37(33,34)21(23,24)25/h1-8,13,15,26H,9-12,14H2
InChIKeyLBFUAIJBJBAUPA-UHFFFAOYSA-N
XLogP2.86
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 52.86
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-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide (CID 10175260) is 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide is O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The InChIKey is LBFUAIJBJBAUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O6S3/c22-17-6-2-4-8-19(17)35(29,30)28-18-7-3-1-5-16(18)13-20(28)36(31,32)27-11-9-15(10-12-27)14-26-37(33,34)21(23,24)25/h1-8,13,15,26H,9-12,14H2.
What are the key properties of 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 583.61 g/mol, XLogP of 2.86, 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-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 10175260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).