[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate

C25H25F2NO4S — CID 3963553

IUPAC[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCC(=O)N(Cc1ccc(F)cc1)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H25F2NO4S/c1-2-3-4-25(29)28(17-19-5-9-21(26)10-6-19)18-20-7-13-23(14-8-20)32-33(30,31)24-15-11-22(27)12-16-24/h5-16H,2-4,17-18H2,1H3
InChIKeyUWUSKJYIBYVRMO-UHFFFAOYSA-N
MW473.54 g/mol
LogP5.45
Rot. Bonds10

About [4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3963553) has the molecular formula C25H25F2NO4S and a molecular weight of 473.54 g/mol. Its IUPAC name is [4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3963553
Molecular FormulaC25H25F2NO4S
Molecular Weight473.54 g/mol
Exact Mass473.15
IUPAC Name[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCC(=O)N(Cc1ccc(F)cc1)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H25F2NO4S/c1-2-3-4-25(29)28(17-19-5-9-21(26)10-6-19)18-20-7-13-23(14-8-20)32-33(30,31)24-15-11-22(27)12-16-24/h5-16H,2-4,17-18H2,1H3
InChIKeyUWUSKJYIBYVRMO-UHFFFAOYSA-N
XLogP5.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3963553) is [4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate is CCCCC(=O)N(Cc1ccc(F)cc1)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is UWUSKJYIBYVRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO4S/c1-2-3-4-25(29)28(17-19-5-9-21(26)10-6-19)18-20-7-13-23(14-8-20)32-33(30,31)24-15-11-22(27)12-16-24/h5-16H,2-4,17-18H2,1H3.
What are the key properties of [4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 473.54 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3963553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).