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

C25H26FNO5S — CID 5178759

IUPAC[4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCc1ccc(C(=O)N(CCOC)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H26FNO5S/c1-3-19-4-8-21(9-5-19)25(28)27(16-17-31-2)18-20-6-12-23(13-7-20)32-33(29,30)24-14-10-22(26)11-15-24/h4-15H,3,16-18H2,1-2H3
InChIKeyNHSJQLPQKVKKQE-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.44
Rot. Bonds10

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

[4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 5178759) has the molecular formula C25H26FNO5S and a molecular weight of 471.55 g/mol. Its IUPAC name is [4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID5178759
Molecular FormulaC25H26FNO5S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC Name[4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCc1ccc(C(=O)N(CCOC)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H26FNO5S/c1-3-19-4-8-21(9-5-19)25(28)27(16-17-31-2)18-20-6-12-23(13-7-20)32-33(29,30)24-14-10-22(26)11-15-24/h4-15H,3,16-18H2,1-2H3
InChIKeyNHSJQLPQKVKKQE-UHFFFAOYSA-N
XLogP4.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.44
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

[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-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4642457
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004
[4-[[butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3356600
[4-[[2-(dimethylamino)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110998
[3-[[(4-bromobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4682077
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[3-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3624584
[4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5158736
[3-[[(3-chlorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42664933
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 5178759) is [4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCc1ccc(C(=O)N(CCOC)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of [4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is NHSJQLPQKVKKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO5S/c1-3-19-4-8-21(9-5-19)25(28)27(16-17-31-2)18-20-6-12-23(13-7-20)32-33(29,30)24-14-10-22(26)11-15-24/h4-15H,3,16-18H2,1-2H3.
What are the key properties of [4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 471.55 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 5178759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).