[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C28H30F4N2O5S — CID 83274413

IUPAC[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)COC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H30F4N2O5S/c1-4-33(5-2)24-14-11-21(18-34(27(35)19-38-3)17-20-9-12-23(29)13-10-20)26(16-24)39-40(36,37)25-8-6-7-22(15-25)28(30,31)32/h6-16H,4-5,17-19H2,1-3H3
InChIKeyWEKZLPVCICXKAD-UHFFFAOYSA-N
MW582.62 g/mol
LogP5.63
Rot. Bonds12

About [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 83274413) has the molecular formula C28H30F4N2O5S and a molecular weight of 582.62 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID83274413
Molecular FormulaC28H30F4N2O5S
Molecular Weight582.62 g/mol
Exact Mass582.18
IUPAC Name[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)COC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H30F4N2O5S/c1-4-33(5-2)24-14-11-21(18-34(27(35)19-38-3)17-20-9-12-23(29)13-10-20)26(16-24)39-40(36,37)25-8-6-7-22(15-25)28(30,31)32/h6-16H,4-5,17-19H2,1-3H3
InChIKeyWEKZLPVCICXKAD-UHFFFAOYSA-N
XLogP5.63
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate 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

[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83273480
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83272900
[5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135668
[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
CID 46135490
[2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83273440
[5-(diethylamino)-2-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83273477
[4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46135776
[2-[[(2-chlorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98442754
[4-[[[2-(4-fluorophenyl)acetyl]-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660114
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4684038
[4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660127
[5-[[3,3-dimethylbutanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955651

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 83274413) is [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)COC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is WEKZLPVCICXKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N2O5S/c1-4-33(5-2)24-14-11-21(18-34(27(35)19-38-3)17-20-9-12-23(29)13-10-20)26(16-24)39-40(36,37)25-8-6-7-22(15-25)28(30,31)32/h6-16H,4-5,17-19H2,1-3H3.
What are the key properties of [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 582.62 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 83274413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).