2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone

C26H38Cl2F2N4O4S — CID 90938953

About 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone

2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 90938953) has the molecular formula C26H38Cl2F2N4O4S and a molecular weight of 611.58 g/mol. Its IUPAC name is 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 90938953
• Molecular Formula: C26H38Cl2F2N4O4S
• Molecular Weight: 611.58 g/mol
• Exact Mass: 610.20
• IUPAC Name: 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
• SMILES: Cc1cc(Cl)cc(Cl)c1S(=O)(=O)N1CCC(F)(F)C[C@H]1COCC(=O)N1CCN(CC2CCN(C)CC2)CC1
• InChI: InChI=1S/C26H38Cl2F2N4O4S/c1-19-13-21(27)14-23(28)25(19)39(36,37)34-8-5-26(29,30)15-22(34)17-38-18-24(35)33-11-9-32(10-12-33)16-20-3-6-31(2)7-4-20/h13-14,20,22H,3-12,15-18H2,1-2H3/t22-/m0/s1
• InChIKey: XRXRNKGFZIHYHX-QFIPXVFZSA-N
• XLogP: 3.59
• TPSA: 73.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone (CID 90938953) is 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone is Cc1cc(Cl)cc(Cl)c1S(=O)(=O)N1CCC(F)(F)C[C@H]1COCC(=O)N1CCN(CC2CCN(C)CC2)CC1.

What is the InChIKey of 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?

The InChIKey is XRXRNKGFZIHYHX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H38Cl2F2N4O4S/c1-19-13-21(27)14-23(28)25(19)39(36,37)34-8-5-26(29,30)15-22(34)17-38-18-24(35)33-11-9-32(10-12-33)16-20-3-6-31(2)7-4-20/h13-14,20,22H,3-12,15-18H2,1-2H3/t22-/m0/s1.

What are the key properties of 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?

2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 611.58 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90938953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).