1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide

C20H21F3N4O6S3 — CID 52949381

IUPAC1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide
SMILESO=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccn1)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C20H21F3N4O6S3/c21-20(22,23)36(32,33)25-14-15-8-11-26(12-9-15)35(30,31)19-13-16-5-1-2-6-17(16)27(19)34(28,29)18-7-3-4-10-24-18/h1-7,10,13,15,25H,8-9,11-12,14H2
InChIKeyJHALBSDIEUJFLE-UHFFFAOYSA-N
MW566.61 g/mol
LogP2.11
Rot. Bonds7

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

1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide (PubChem CID 52949381) has the molecular formula C20H21F3N4O6S3 and a molecular weight of 566.61 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide
PubChem CID52949381
Molecular FormulaC20H21F3N4O6S3
Molecular Weight566.61 g/mol
Exact Mass566.06
IUPAC Name1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide
SMILESO=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccn1)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C20H21F3N4O6S3/c21-20(22,23)36(32,33)25-14-15-8-11-26(12-9-15)35(30,31)19-13-16-5-1-2-6-17(16)27(19)34(28,29)18-7-3-4-10-24-18/h1-7,10,13,15,25H,8-9,11-12,14H2
InChIKeyJHALBSDIEUJFLE-UHFFFAOYSA-N
XLogP2.11
TPSA135.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide (CID 52949381) is 1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide is O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccn1)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The InChIKey is JHALBSDIEUJFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O6S3/c21-20(22,23)36(32,33)25-14-15-8-11-26(12-9-15)35(30,31)19-13-16-5-1-2-6-17(16)27(19)34(28,29)18-7-3-4-10-24-18/h1-7,10,13,15,25H,8-9,11-12,14H2.
What are the key properties of 1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 566.61 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[[1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 52949381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).