2-[(3R)-3-[[(R)-(4-fluorophenyl)sulfinyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C26H26F4N2O4S3 — CID 87058522

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

2-[(3R)-3-[[(R)-(4-fluorophenyl)sulfinyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87058522) has the molecular formula C26H26F4N2O4S3 and a molecular weight of 602.70 g/mol. Its IUPAC name is 2-[(3R)-3-[[(R)-(4-fluorophenyl)sulfinyl]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-[(3R)-3-[[(R)-(4-fluorophenyl)sulfinyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
• PubChem CID: 87058522
• Molecular Formula: C26H26F4N2O4S3
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.10
• IUPAC Name: 2-[(3R)-3-[[(R)-(4-fluorophenyl)sulfinyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
• SMILES: CC(O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2C[S@@](=O)c2ccc(F)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C26H26F4N2O4S3/c1-25(33,26(28,29)30)18-6-10-20(11-7-18)32-15-14-31(39(35,36)24-5-3-2-4-23(24)37)16-21(32)17-38(34)22-12-8-19(27)9-13-22/h2-3,5-13,21,33H,4,14-17H2,1H3/t21-,25?,38-/m1/s1
• InChIKey: WNJAMFIUFDFWIN-MBVMEHTLSA-N
• XLogP: 4.44
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[(R)-(4-fluorophenyl)sulfinyl]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-[(3R)-3-[[(R)-(4-fluorophenyl)sulfinyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87058522) is 2-[(3R)-3-[[(R)-(4-fluorophenyl)sulfinyl]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-[(3R)-3-[[(R)-(4-fluorophenyl)sulfinyl]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-[(3R)-3-[[(R)-(4-fluorophenyl)sulfinyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is CC(O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2C[S@@](=O)c2ccc(F)cc2)cc1)C(F)(F)F.

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

The InChIKey is WNJAMFIUFDFWIN-MBVMEHTLSA-N. The full InChI is InChI=1S/C26H26F4N2O4S3/c1-25(33,26(28,29)30)18-6-10-20(11-7-18)32-15-14-31(39(35,36)24-5-3-2-4-23(24)37)16-21(32)17-38(34)22-12-8-19(27)9-13-22/h2-3,5-13,21,33H,4,14-17H2,1H3/t21-,25?,38-/m1/s1.

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

2-[(3R)-3-[[(R)-(4-fluorophenyl)sulfinyl]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 602.70 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[[(R)-(4-fluorophenyl)sulfinyl]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 87058522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).