2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone

C28H44F2N4O5S — CID 91169489

About 2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone

2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 91169489) has the molecular formula C28H44F2N4O5S and a molecular weight of 586.75 g/mol. Its IUPAC name is 2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 91169489
• Molecular Formula: C28H44F2N4O5S
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.30
• IUPAC Name: 2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
• SMILES: COc1cc(C)c(S(=O)(=O)N2CCC(F)(F)C[C@H]2COCC(=O)N2CCN(CC3CCN(C)CC3)CC2)c(C)c1
• InChI: InChI=1S/C28H44F2N4O5S/c1-21-15-25(38-4)16-22(2)27(21)40(36,37)34-10-7-28(29,30)17-24(34)19-39-20-26(35)33-13-11-32(12-14-33)18-23-5-8-31(3)9-6-23/h15-16,23-24H,5-14,17-20H2,1-4H3/t24-/m0/s1
• InChIKey: FUIZNICCJXMQMC-DEOSSOPVSA-N
• XLogP: 2.60
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.75
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone (CID 91169489) is 2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone is COc1cc(C)c(S(=O)(=O)N2CCC(F)(F)C[C@H]2COCC(=O)N2CCN(CC3CCN(C)CC3)CC2)c(C)c1.

What is the InChIKey of 2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?

The InChIKey is FUIZNICCJXMQMC-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H44F2N4O5S/c1-21-15-25(38-4)16-22(2)27(21)40(36,37)34-10-7-28(29,30)17-24(34)19-39-20-26(35)33-13-11-32(12-14-33)18-23-5-8-31(3)9-6-23/h15-16,23-24H,5-14,17-20H2,1-4H3/t24-/m0/s1.

What are the key properties of 2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?

2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 586.75 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91169489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).