2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C25H32F3N3O4S2 — CID 87058198

About 2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87058198) has the molecular formula C25H32F3N3O4S2 and a molecular weight of 559.68 g/mol. Its IUPAC name is 2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

• Compound Name: 2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
• PubChem CID: 87058198
• Molecular Formula: C25H32F3N3O4S2
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
• SMILES: C[C@H]1CN(C[C@H]2CN(S(=O)(=O)C3=CC=CCC3=S)CCN2c2ccc(C(C)(O)C(F)(F)F)cc2)CCO1
• InChI: InChI=1S/C25H32F3N3O4S2/c1-18-15-29(13-14-35-18)16-21-17-30(37(33,34)23-6-4-3-5-22(23)36)11-12-31(21)20-9-7-19(8-10-20)24(2,32)25(26,27)28/h3-4,6-10,18,21,32H,5,11-17H2,1-2H3/t18-,21-,24?/m0/s1
• InChIKey: NPZTZQGNXKBDGC-BNVZOUMQSA-N
• XLogP: 3.21
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

The IUPAC name of 2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87058198) is 2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

What is the SMILES notation for 2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

The canonical SMILES for 2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is C[C@H]1CN(C[C@H]2CN(S(=O)(=O)C3=CC=CCC3=S)CCN2c2ccc(C(C)(O)C(F)(F)F)cc2)CCO1.

What is the InChIKey of 2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

The InChIKey is NPZTZQGNXKBDGC-BNVZOUMQSA-N. The full InChI is InChI=1S/C25H32F3N3O4S2/c1-18-15-29(13-14-35-18)16-21-17-30(37(33,34)23-6-4-3-5-22(23)36)11-12-31(21)20-9-7-19(8-10-20)24(2,32)25(26,27)28/h3-4,6-10,18,21,32H,5,11-17H2,1-2H3/t18-,21-,24?/m0/s1.

What are the key properties of 2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 559.68 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87058198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).