2-[(3S)-3-[(2S)-2-(oxetan-3-ylamino)propyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C25H32F3N3O4S2 — CID 88876771

About 2-[(3S)-3-[(2S)-2-(oxetan-3-ylamino)propyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

2-[(3S)-3-[(2S)-2-(oxetan-3-ylamino)propyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 88876771) has the molecular formula C25H32F3N3O4S2 and a molecular weight of 559.68 g/mol. Its IUPAC name is 2-[(3S)-3-[(2S)-2-(oxetan-3-ylamino)propyl]-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-[(3S)-3-[(2S)-2-(oxetan-3-ylamino)propyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
• PubChem CID: 88876771
• Molecular Formula: C25H32F3N3O4S2
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-[(3S)-3-[(2S)-2-(oxetan-3-ylamino)propyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
• SMILES: C[C@@H](C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1)NC1COC1
• InChI: InChI=1S/C25H32F3N3O4S2/c1-17(29-19-15-35-16-19)13-21-14-30(37(33,34)23-6-4-3-5-22(23)36)11-12-31(21)20-9-7-18(8-10-20)24(2,32)25(26,27)28/h3-4,6-10,17,19,21,29,32H,5,11-16H2,1-2H3/t17-,21-,24+/m0/s1
• InChIKey: MDHLXOIUJRKFKJ-CODAWKSHSA-N
• XLogP: 3.26
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	3.26
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'}, {'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-(oxetan-3-ylamino)propyl]-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-[(3S)-3-[(2S)-2-(oxetan-3-ylamino)propyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 88876771) is 2-[(3S)-3-[(2S)-2-(oxetan-3-ylamino)propyl]-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-[(3S)-3-[(2S)-2-(oxetan-3-ylamino)propyl]-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-[(3S)-3-[(2S)-2-(oxetan-3-ylamino)propyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is C[C@@H](C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1)NC1COC1.

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

The InChIKey is MDHLXOIUJRKFKJ-CODAWKSHSA-N. The full InChI is InChI=1S/C25H32F3N3O4S2/c1-17(29-19-15-35-16-19)13-21-14-30(37(33,34)23-6-4-3-5-22(23)36)11-12-31(21)20-9-7-18(8-10-20)24(2,32)25(26,27)28/h3-4,6-10,17,19,21,29,32H,5,11-16H2,1-2H3/t17-,21-,24+/m0/s1.

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

2-[(3S)-3-[(2S)-2-(oxetan-3-ylamino)propyl]-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 559.68 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(2S)-2-(oxetan-3-ylamino)propyl]-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 88876771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).