2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C25H23Cl2F3N2O3S2 — CID 87058425

About 2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87058425) has the molecular formula C25H23Cl2F3N2O3S2 and a molecular weight of 591.50 g/mol. Its IUPAC name is 2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

• Compound Name: 2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
• PubChem CID: 87058425
• Molecular Formula: C25H23Cl2F3N2O3S2
• Molecular Weight: 591.50 g/mol
• Exact Mass: 590.05
• IUPAC Name: 2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
• SMILES: C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@H]2c2cc(Cl)ccc2Cl)cc1)C(F)(F)F
• InChI: InChI=1S/C25H23Cl2F3N2O3S2/c1-24(33,25(28,29)30)16-6-9-18(10-7-16)32-13-12-31(37(34,35)23-5-3-2-4-22(23)36)15-21(32)19-14-17(26)8-11-20(19)27/h2-3,5-11,14,21,33H,4,12-13,15H2,1H3/t21-,24+/m0/s1
• InChIKey: IFCUMFYZHFWEAT-XUZZJYLKSA-N
• XLogP: 6.17
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.50
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

The IUPAC name of 2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87058425) is 2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-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-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

The canonical SMILES for 2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@H]2c2cc(Cl)ccc2Cl)cc1)C(F)(F)F.

What is the InChIKey of 2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

The InChIKey is IFCUMFYZHFWEAT-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H23Cl2F3N2O3S2/c1-24(33,25(28,29)30)16-6-9-18(10-7-16)32-13-12-31(37(34,35)23-5-3-2-4-22(23)36)15-21(32)19-14-17(26)8-11-20(19)27/h2-3,5-11,14,21,33H,4,12-13,15H2,1H3/t21-,24+/m0/s1.

What are the key properties of 2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 591.50 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87058425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).