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

C26H39ClF2N4O4S — CID 90821179

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

2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone (PubChem CID 90821179) has the molecular formula C26H39ClF2N4O4S and a molecular weight of 577.14 g/mol. Its IUPAC name is 2-[[(2S)-1-(2-chloro-6-methylphenyl)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-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone
• PubChem CID: 90821179
• Molecular Formula: C26H39ClF2N4O4S
• Molecular Weight: 577.14 g/mol
• Exact Mass: 576.23
• IUPAC Name: 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone
• SMILES: Cc1cccc(Cl)c1S(=O)(=O)N1CCC(F)(F)C[C@H]1COCC(=O)N1CCN(CCCC2CCNC2)CC1
• InChI: InChI=1S/C26H39ClF2N4O4S/c1-20-4-2-6-23(27)25(20)38(35,36)33-11-8-26(28,29)16-22(33)18-37-19-24(34)32-14-12-31(13-15-32)10-3-5-21-7-9-30-17-21/h2,4,6,21-22,30H,3,5,7-19H2,1H3/t21?,22-/m0/s1
• InChIKey: RKCBMJNFINFZAS-KEKNWZKVSA-N
• XLogP: 2.99
• 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	577.14
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(2-chloro-6-methylphenyl)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-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone (CID 90821179) is 2-[[(2S)-1-(2-chloro-6-methylphenyl)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-chloro-6-methylphenyl)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-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone is Cc1cccc(Cl)c1S(=O)(=O)N1CCC(F)(F)C[C@H]1COCC(=O)N1CCN(CCCC2CCNC2)CC1.

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

The InChIKey is RKCBMJNFINFZAS-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H39ClF2N4O4S/c1-20-4-2-6-23(27)25(20)38(35,36)33-11-8-26(28,29)16-22(33)18-37-19-24(34)32-14-12-31(13-15-32)10-3-5-21-7-9-30-17-21/h2,4,6,21-22,30H,3,5,7-19H2,1H3/t21?,22-/m0/s1.

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

2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone has a molecular weight of 577.14 g/mol, XLogP of 2.99, 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-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90821179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).