[4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate

C21H18F6N2O6S2 — CID 153282128

About [4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate

[4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate (PubChem CID 153282128) has the molecular formula C21H18F6N2O6S2 and a molecular weight of 572.51 g/mol. Its IUPAC name is [4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate.

Molecular Properties

• Compound Name: [4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate
• PubChem CID: 153282128
• Molecular Formula: C21H18F6N2O6S2
• Molecular Weight: 572.51 g/mol
• Exact Mass: 572.05
• IUPAC Name: [4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate
• SMILES: CS(=O)(=O)Oc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)NC23CC(C(F)(F)F)(C2)C3)cc1
• InChI: InChI=1S/C21H18F6N2O6S2/c1-36(31,32)35-13-3-5-14(6-4-13)37(33,34)29-16-8-12(20(22,23)24)2-7-15(16)17(30)28-19-9-18(10-19,11-19)21(25,26)27/h2-8,29H,9-11H2,1H3,(H,28,30)
• InChIKey: LZGJWHMUOQOKNV-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 118.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate?

The IUPAC name of [4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate (CID 153282128) is [4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate.

What is the SMILES notation for [4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate?

The canonical SMILES for [4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)NC23CC(C(F)(F)F)(C2)C3)cc1.

What is the InChIKey of [4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate?

The InChIKey is LZGJWHMUOQOKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O6S2/c1-36(31,32)35-13-3-5-14(6-4-13)37(33,34)29-16-8-12(20(22,23)24)2-7-15(16)17(30)28-19-9-18(10-19,11-19)21(25,26)27/h2-8,29H,9-11H2,1H3,(H,28,30).

What are the key properties of [4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate?

[4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate has a molecular weight of 572.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate is sourced from PubChem (CID 153282128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).