[4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C25H27FN2O4S — CID 46110999

IUPAC[4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCN(C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C25H27FN2O4S/c1-27(2)16-17-28(25(29)18-20-6-4-3-5-7-20)19-21-8-12-23(13-9-21)32-33(30,31)24-14-10-22(26)11-15-24/h3-15H,16-19H2,1-2H3
InChIKeyGKPOVDWNUDDVOX-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.73
Rot. Bonds10

About [4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 46110999) has the molecular formula C25H27FN2O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is [4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID46110999
Molecular FormulaC25H27FN2O4S
Molecular Weight470.57 g/mol
Exact Mass470.17
IUPAC Name[4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCN(C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C25H27FN2O4S/c1-27(2)16-17-28(25(29)18-20-6-4-3-5-7-20)19-21-8-12-23(13-9-21)32-33(30,31)24-14-10-22(26)11-15-24/h3-15H,16-19H2,1-2H3
InChIKeyGKPOVDWNUDDVOX-UHFFFAOYSA-N
XLogP3.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)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-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111008
[4-[[2-(dimethylamino)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110998
[4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3915146
[4-[[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5224123
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4642457
[4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93019397
[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4029221
[4-[[(4-fluorophenyl)methyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3897805
N-benzyl-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 78781458
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 46110999) is [4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CN(C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of [4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is GKPOVDWNUDDVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4S/c1-27(2)16-17-28(25(29)18-20-6-4-3-5-7-20)19-21-8-12-23(13-9-21)32-33(30,31)24-14-10-22(26)11-15-24/h3-15H,16-19H2,1-2H3.
What are the key properties of [4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 470.57 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 46110999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).