[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C19H22FNO5S — CID 3320027

IUPAC[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCC(=O)N(CCOC)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H22FNO5S/c1-3-19(22)21(11-12-25-2)14-15-5-4-6-17(13-15)26-27(23,24)18-9-7-16(20)8-10-18/h4-10,13H,3,11-12,14H2,1-2H3
InChIKeyBVEBIROYIAPNRG-UHFFFAOYSA-N
MW395.45 g/mol
LogP2.98
Rot. Bonds9

About [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3320027) has the molecular formula C19H22FNO5S and a molecular weight of 395.45 g/mol. Its IUPAC name is [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3320027
Molecular FormulaC19H22FNO5S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCC(=O)N(CCOC)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H22FNO5S/c1-3-19(22)21(11-12-25-2)14-15-5-4-6-17(13-15)26-27(23,24)18-9-7-16(20)8-10-18/h4-10,13H,3,11-12,14H2,1-2H3
InChIKeyBVEBIROYIAPNRG-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'}

Analyze [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4642457
[3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519045
[3-[[(4-bromobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4682077
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4684038
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4172143
[3-[[(3-chlorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42664933
[3-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3624584
[3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601772
[3-[[furan-2-ylmethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5179986
[3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601939
[3-[[cyclohexylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42776085
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3320027) is [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCC(=O)N(CCOC)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is BVEBIROYIAPNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO5S/c1-3-19(22)21(11-12-25-2)14-15-5-4-6-17(13-15)26-27(23,24)18-9-7-16(20)8-10-18/h4-10,13H,3,11-12,14H2,1-2H3.
What are the key properties of [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[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 [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3320027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).