2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone

C25H36Cl2F2N4O4S — CID 90859022

About 2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone

2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone (PubChem CID 90859022) has the molecular formula C25H36Cl2F2N4O4S and a molecular weight of 597.56 g/mol. Its IUPAC name is 2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone
• PubChem CID: 90859022
• Molecular Formula: C25H36Cl2F2N4O4S
• Molecular Weight: 597.56 g/mol
• Exact Mass: 596.18
• IUPAC Name: 2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone
• SMILES: O=C(COC[C@@H]1CC(F)(F)CCN1S(=O)(=O)c1c(Cl)cccc1Cl)N1CCN(CCCC2CCNC2)CC1
• InChI: InChI=1S/C25H36Cl2F2N4O4S/c26-21-4-1-5-22(27)24(21)38(35,36)33-10-7-25(28,29)15-20(33)17-37-18-23(34)32-13-11-31(12-14-32)9-2-3-19-6-8-30-16-19/h1,4-5,19-20,30H,2-3,6-18H2/t19?,20-/m0/s1
• InChIKey: MHLBFXSOKAJLPI-ANYOKISRSA-N
• XLogP: 3.33
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.56
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone (CID 90859022) is 2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone is O=C(COC[C@@H]1CC(F)(F)CCN1S(=O)(=O)c1c(Cl)cccc1Cl)N1CCN(CCCC2CCNC2)CC1.

What is the InChIKey of 2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone?

The InChIKey is MHLBFXSOKAJLPI-ANYOKISRSA-N. The full InChI is InChI=1S/C25H36Cl2F2N4O4S/c26-21-4-1-5-22(27)24(21)38(35,36)33-10-7-25(28,29)15-20(33)17-37-18-23(34)32-13-11-31(12-14-32)9-2-3-19-6-8-30-16-19/h1,4-5,19-20,30H,2-3,6-18H2/t19?,20-/m0/s1.

What are the key properties of 2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone?

2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone has a molecular weight of 597.56 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-(2,6-dichlorophenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90859022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).