[4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate

C25H26FNO4S — CID 46110983

IUPAC[4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C25H26FNO4S/c1-2-32(29,30)31-24-15-10-22(11-16-24)19-27(18-21-8-13-23(26)14-9-21)25(28)17-12-20-6-4-3-5-7-20/h3-11,13-16H,2,12,17-19H2,1H3
InChIKeyXGEBIXGRDXGJMO-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.72
Rot. Bonds10

About [4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate

[4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 46110983) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is [4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID46110983
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Name[4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C25H26FNO4S/c1-2-32(29,30)31-24-15-10-22(11-16-24)19-27(18-21-8-13-23(26)14-9-21)25(28)17-12-20-6-4-3-5-7-20/h3-11,13-16H,2,12,17-19H2,1H3
InChIKeyXGEBIXGRDXGJMO-UHFFFAOYSA-N
XLogP4.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.72
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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Related Compounds

[4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate
CID 46110972
[4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 46111211
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
[4-[[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5224123
[4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110999
N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylpropanamide
CID 132655615
ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 169111632
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 4517686
[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5032192
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
CID 5097419

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate (CID 46110983) is [4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)CCc2ccccc2)cc1.
What is the InChIKey of [4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is XGEBIXGRDXGJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-2-32(29,30)31-24-15-10-22(11-16-24)19-27(18-21-8-13-23(26)14-9-21)25(28)17-12-20-6-4-3-5-7-20/h3-11,13-16H,2,12,17-19H2,1H3.
What are the key properties of [4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate?
[4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 455.55 g/mol, XLogP of 4.72, 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-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 46110983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).