[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C19H22FNO5S — CID 4642457

IUPAC[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCC(=O)N(CCOC)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FNO5S/c1-3-19(22)21(12-13-25-2)14-15-4-8-17(9-5-15)26-27(23,24)18-10-6-16(20)7-11-18/h4-11H,3,12-14H2,1-2H3
InChIKeyYXYYALBMIUHOLQ-UHFFFAOYSA-N
MW395.45 g/mol
LogP2.98
Rot. Bonds9

About [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4642457) has the molecular formula C19H22FNO5S and a molecular weight of 395.45 g/mol. Its IUPAC name is [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4642457
Molecular FormulaC19H22FNO5S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCC(=O)N(CCOC)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FNO5S/c1-3-19(22)21(12-13-25-2)14-15-4-8-17(9-5-15)26-27(23,24)18-10-6-16(20)7-11-18/h4-11H,3,12-14H2,1-2H3
InChIKeyYXYYALBMIUHOLQ-UHFFFAOYSA-N
XLogP2.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027
[4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5178759
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004
[4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5158736
[4-[[butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3356600
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776024
[4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5012510
[4-[[(3,5-dichlorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3888304
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111008
[4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110999
[4-[[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5224123

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4642457) is [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCC(=O)N(CCOC)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is YXYYALBMIUHOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO5S/c1-3-19(22)21(12-13-25-2)14-15-4-8-17(9-5-15)26-27(23,24)18-10-6-16(20)7-11-18/h4-11H,3,12-14H2,1-2H3.
What are the key properties of [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 395.45 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4642457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).