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

C27H26F6N2O4S2 — CID 87059220

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

2-[(3S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87059220) has the molecular formula C27H26F6N2O4S2 and a molecular weight of 620.64 g/mol. Its IUPAC name is 2-[(3S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

• Compound Name: 2-[(3S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
• PubChem CID: 87059220
• Molecular Formula: C27H26F6N2O4S2
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.12
• IUPAC Name: 2-[(3S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
• SMILES: COc1cccc(C[C@H]2CN(S(=O)(=O)C3=CC=CCC3=S)CCN2c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
• InChI: InChI=1S/C27H26F6N2O4S2/c1-39-22-6-4-5-18(16-22)15-21-17-34(41(37,38)24-8-3-2-7-23(24)40)13-14-35(21)20-11-9-19(10-12-20)25(36,26(28,29)30)27(31,32)33/h2-6,8-12,16,21,36H,7,13-15,17H2,1H3/t21-/m0/s1
• InChIKey: YFHPIJMBFIMAOD-NRFANRHFSA-N
• XLogP: 5.28
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	5.28
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-[(3S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

The IUPAC name of 2-[(3S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87059220) is 2-[(3S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

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

The canonical SMILES for 2-[(3S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is COc1cccc(C[C@H]2CN(S(=O)(=O)C3=CC=CCC3=S)CCN2c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1.

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

The InChIKey is YFHPIJMBFIMAOD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26F6N2O4S2/c1-39-22-6-4-5-18(16-22)15-21-17-34(41(37,38)24-8-3-2-7-23(24)40)13-14-35(21)20-11-9-19(10-12-20)25(36,26(28,29)30)27(31,32)33/h2-6,8-12,16,21,36H,7,13-15,17H2,1H3/t21-/m0/s1.

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

2-[(3S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 620.64 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87059220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).