4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one

C22H27F3N4O4S2 — CID 66582962

About 4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one

4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one (PubChem CID 66582962) has the molecular formula C22H27F3N4O4S2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
• PubChem CID: 66582962
• Molecular Formula: C22H27F3N4O4S2
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.14
• IUPAC Name: 4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
• SMILES: C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCNC(=O)C2)cc1)C(F)(F)F
• InChI: InChI=1S/C22H27F3N4O4S2/c1-21(31,22(23,24)25)16-4-6-17(7-5-16)29-11-10-28(35(32,33)20-3-2-12-34-20)14-18(29)13-27-9-8-26-19(30)15-27/h2-7,12,18,31H,8-11,13-15H2,1H3,(H,26,30)/t18-,21-/m0/s1
• InChIKey: UDZKDSXMMVBHJC-RXVVDRJESA-N
• XLogP: 1.83
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one?

The IUPAC name of 4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one (CID 66582962) is 4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one.

What is the SMILES notation for 4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one?

The canonical SMILES for 4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCNC(=O)C2)cc1)C(F)(F)F.

What is the InChIKey of 4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one?

The InChIKey is UDZKDSXMMVBHJC-RXVVDRJESA-N. The full InChI is InChI=1S/C22H27F3N4O4S2/c1-21(31,22(23,24)25)16-4-6-17(7-5-16)29-11-10-28(35(32,33)20-3-2-12-34-20)14-18(29)13-27-9-8-26-19(30)15-27/h2-7,12,18,31H,8-11,13-15H2,1H3,(H,26,30)/t18-,21-/m0/s1.

What are the key properties of 4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one?

4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one has a molecular weight of 532.61 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 66582962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).