[4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate

C24H32FNO4S — CID 46110972

IUPAC[4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate
SMILESCCCCCCCC(=O)N(Cc1ccc(F)cc1)Cc1ccc(OS(=O)(=O)CC)cc1
InChIInChI=1S/C24H32FNO4S/c1-3-5-6-7-8-9-24(27)26(18-20-10-14-22(25)15-11-20)19-21-12-16-23(17-13-21)30-31(28,29)4-2/h10-17H,3-9,18-19H2,1-2H3
InChIKeyUMCXXWZUXHLONC-UHFFFAOYSA-N
MW449.59 g/mol
LogP5.44
Rot. Bonds13

About [4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate

[4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate (PubChem CID 46110972) has the molecular formula C24H32FNO4S and a molecular weight of 449.59 g/mol. Its IUPAC name is [4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate
PubChem CID46110972
Molecular FormulaC24H32FNO4S
Molecular Weight449.59 g/mol
Exact Mass449.20
IUPAC Name[4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate
SMILESCCCCCCCC(=O)N(Cc1ccc(F)cc1)Cc1ccc(OS(=O)(=O)CC)cc1
InChIInChI=1S/C24H32FNO4S/c1-3-5-6-7-8-9-24(27)26(18-20-10-14-22(25)15-11-20)19-21-12-16-23(17-13-21)30-31(28,29)4-2/h10-17H,3-9,18-19H2,1-2H3
InChIKeyUMCXXWZUXHLONC-UHFFFAOYSA-N
XLogP5.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate
CID 46110983
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
[4-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298
[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5032192
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013
[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
CID 5040701
[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
CID 4113115
[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate
CID 42775973
[4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 46111211
[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4574820
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylheptanamide
CID 4118080

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate (CID 46110972) is [4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate is CCCCCCCC(=O)N(Cc1ccc(F)cc1)Cc1ccc(OS(=O)(=O)CC)cc1.
What is the InChIKey of [4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate?
The InChIKey is UMCXXWZUXHLONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO4S/c1-3-5-6-7-8-9-24(27)26(18-20-10-14-22(25)15-11-20)19-21-12-16-23(17-13-21)30-31(28,29)4-2/h10-17H,3-9,18-19H2,1-2H3.
What are the key properties of [4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate?
[4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate has a molecular weight of 449.59 g/mol, XLogP of 5.44, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 46110972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).