N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide

C22H26F3N5O6S3 — CID 52942075

About N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide

N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 52942075) has the molecular formula C22H26F3N5O6S3 and a molecular weight of 609.67 g/mol. Its IUPAC name is N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 52942075
• Molecular Formula: C22H26F3N5O6S3
• Molecular Weight: 609.67 g/mol
• Exact Mass: 609.10
• IUPAC Name: N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CN(C)c1ncccc1S(=O)(=O)n1c(S(=O)(=O)N2CCC(CNS(=O)(=O)C(F)(F)F)CC2)cc2ccccc21
• InChI: InChI=1S/C22H26F3N5O6S3/c1-28(2)21-19(8-5-11-26-21)37(31,32)30-18-7-4-3-6-17(18)14-20(30)38(33,34)29-12-9-16(10-13-29)15-27-39(35,36)22(23,24)25/h3-8,11,14,16,27H,9-10,12-13,15H2,1-2H3
• InChIKey: YCYASZYTEOHBPR-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 138.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.67
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 52942075) is N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide is CN(C)c1ncccc1S(=O)(=O)n1c(S(=O)(=O)N2CCC(CNS(=O)(=O)C(F)(F)F)CC2)cc2ccccc21.

What is the InChIKey of N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is YCYASZYTEOHBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O6S3/c1-28(2)21-19(8-5-11-26-21)37(31,32)30-18-7-4-3-6-17(18)14-20(30)38(33,34)29-12-9-16(10-13-29)15-27-39(35,36)22(23,24)25/h3-8,11,14,16,27H,9-10,12-13,15H2,1-2H3.

What are the key properties of N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?

N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 609.67 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[1-[[2-(dimethylamino)-3-pyridinyl]sulfonyl]indol-2-yl]sulfonylpiperidin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 52942075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).