[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium

C30H32F3N4O5S2+ — CID 162586625

About [4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium

[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium (PubChem CID 162586625) has the molecular formula C30H32F3N4O5S2+ and a molecular weight of 649.74 g/mol. Its IUPAC name is [4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium.

Molecular Properties

• Compound Name: [4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium
• PubChem CID: 162586625
• Molecular Formula: C30H32F3N4O5S2+
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.18
• IUPAC Name: [4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium
• SMILES: CNS(=O)(=O)c1ccc(-c2cccc(CC(O)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C3CCN([S+](C)O)CC3)c2)cc1
• InChI: InChI=1S/C30H31F3N4O5S2/c1-35-44(41,42)26-10-7-21(8-11-26)22-5-3-4-20(16-22)18-29(39,24-12-14-37(15-13-24)43(2)40)28(38)36-25-9-6-23(19-34)27(17-25)30(31,32)33/h3-11,16-17,24,35,39-40H,12-15,18H2,1-2H3/p+1
• InChIKey: WRWUKSJCZUENTK-UHFFFAOYSA-O
• XLogP: 4.41
• TPSA: 142.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium?

The IUPAC name of [4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium (CID 162586625) is [4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium.

What is the SMILES notation for [4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium?

The canonical SMILES for [4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium is CNS(=O)(=O)c1ccc(-c2cccc(CC(O)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C3CCN([S+](C)O)CC3)c2)cc1.

What is the InChIKey of [4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium?

The InChIKey is WRWUKSJCZUENTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31F3N4O5S2/c1-35-44(41,42)26-10-7-21(8-11-26)22-5-3-4-20(16-22)18-29(39,24-12-14-37(15-13-24)43(2)40)28(38)36-25-9-6-23(19-34)27(17-25)30(31,32)33/h3-11,16-17,24,35,39-40H,12-15,18H2,1-2H3/p+1.

What are the key properties of [4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium?

[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium has a molecular weight of 649.74 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium is sourced from PubChem (CID 162586625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).