1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea

C22H19ClF3N3O5S2 — CID 171487870

About 1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea

1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea (PubChem CID 171487870) has the molecular formula C22H19ClF3N3O5S2 and a molecular weight of 561.99 g/mol. Its IUPAC name is 1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea
• PubChem CID: 171487870
• Molecular Formula: C22H19ClF3N3O5S2
• Molecular Weight: 561.99 g/mol
• Exact Mass: 561.04
• IUPAC Name: 1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea
• SMILES: CS(=O)(=O)Nc1cc(NC(=O)Nc2ccc(COc3ccc(SC(F)(F)F)cc3Cl)cc2)ccc1O
• InChI: InChI=1S/C22H19ClF3N3O5S2/c1-36(32,33)29-18-10-15(6-8-19(18)30)28-21(31)27-14-4-2-13(3-5-14)12-34-20-9-7-16(11-17(20)23)35-22(24,25)26/h2-11,29-30H,12H2,1H3,(H2,27,28,31)
• InChIKey: FLJBWUXTYIKJBW-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.99
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea?

The IUPAC name of 1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea (CID 171487870) is 1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea.

What is the SMILES notation for 1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea?

The canonical SMILES for 1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea is CS(=O)(=O)Nc1cc(NC(=O)Nc2ccc(COc3ccc(SC(F)(F)F)cc3Cl)cc2)ccc1O.

What is the InChIKey of 1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea?

The InChIKey is FLJBWUXTYIKJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O5S2/c1-36(32,33)29-18-10-15(6-8-19(18)30)28-21(31)27-14-4-2-13(3-5-14)12-34-20-9-7-16(11-17(20)23)35-22(24,25)26/h2-11,29-30H,12H2,1H3,(H2,27,28,31).

What are the key properties of 1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea?

1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea has a molecular weight of 561.99 g/mol, XLogP of 6.25, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea is sourced from PubChem (CID 171487870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).