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

C25H27FN2O5S — CID 46111008

IUPAC[4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCN(C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)COc1ccccc1
InChIInChI=1S/C25H27FN2O5S/c1-27(2)16-17-28(25(29)19-32-22-6-4-3-5-7-22)18-20-8-12-23(13-9-20)33-34(30,31)24-14-10-21(26)11-15-24/h3-15H,16-19H2,1-2H3
InChIKeyUZTGGMRTNFDKAF-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.56
Rot. Bonds11

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

[4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 46111008) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is [4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID46111008
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name[4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCN(C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)COc1ccccc1
InChIInChI=1S/C25H27FN2O5S/c1-27(2)16-17-28(25(29)19-32-22-6-4-3-5-7-22)18-20-8-12-23(13-9-20)33-34(30,31)24-14-10-21(26)11-15-24/h3-15H,16-19H2,1-2H3
InChIKeyUZTGGMRTNFDKAF-UHFFFAOYSA-N
XLogP3.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
[4-[[2-(dimethylamino)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110998
[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
[4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3260898
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
N-benzyl-2-[4-(4-fluorobenzoyl)phenoxy]-N-(2-methoxyethyl)acetamide
CID 9289798
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 46111008) is [4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CN(C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)COc1ccccc1.
What is the InChIKey of [4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is UZTGGMRTNFDKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-27(2)16-17-28(25(29)19-32-22-6-4-3-5-7-22)18-20-8-12-23(13-9-20)33-34(30,31)24-14-10-21(26)11-15-24/h3-15H,16-19H2,1-2H3.
What are the key properties of [4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 486.57 g/mol, XLogP of 3.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 46111008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).