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

C₂₁H₂₁F₃N₂O₆S₂ — CID 158883765

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

[4-[[5-methyl-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate (PubChem CID 158883765) has the molecular formula C₂₁H₂₁F₃N₂O₆S₂ and a molecular weight of 518.54 g/mol. Its IUPAC name is [4-[[5-methyl-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate.

Molecular Properties

• Compound Name: [4-[[5-methyl-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate
• PubChem CID: 158883765
• Molecular Formula: C₂₁H₂₁F₃N₂O₆S₂
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.08
• IUPAC Name: [4-[[5-methyl-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate
• SMILES: Cc1ccc(C(=O)NC23CC(C(F)(F)F)(C2)C3)c(NS(=O)(=O)c2ccc(OS(C)(=O)=O)cc2)c1
• InChI: InChI=1S/C21H21F3N2O6S2/c1-13-3-8-16(18(27)25-20-10-19(11-20,12-20)21(22,23)24)17(9-13)26-34(30,31)15-6-4-14(5-7-15)32-33(2,28)29/h3-9,26H,10-12H2,1-2H3,(H,25,27)
• InChIKey: JDIXIUIJSWMNFH-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 118.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	3.35
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-methyl-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate?

The IUPAC name of [4-[[5-methyl-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate (CID 158883765) is [4-[[5-methyl-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate.

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

The canonical SMILES for [4-[[5-methyl-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate is Cc1ccc(C(=O)NC23CC(C(F)(F)F)(C2)C3)c(NS(=O)(=O)c2ccc(OS(C)(=O)=O)cc2)c1.

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

The InChIKey is JDIXIUIJSWMNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O6S2/c1-13-3-8-16(18(27)25-20-10-19(11-20,12-20)21(22,23)24)17(9-13)26-34(30,31)15-6-4-14(5-7-15)32-33(2,28)29/h3-9,26H,10-12H2,1-2H3,(H,25,27).

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

[4-[[5-methyl-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate has a molecular weight of 518.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-methyl-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate is sourced from PubChem (CID 158883765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158883765 — identifiers, structure, computed properties (public domain)

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