[3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C27H21ClF3NO6S — CID 5004251

IUPAC[3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(COc1ccc(Cl)cc1)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)Cc1ccco1
InChIInChI=1S/C27H21ClF3NO6S/c28-21-9-11-22(12-10-21)37-18-26(33)32(17-24-7-3-13-36-24)16-19-4-1-6-23(14-19)38-39(34,35)25-8-2-5-20(15-25)27(29,30)31/h1-15H,16-18H2
InChIKeyFUYZUASUGKNTCW-UHFFFAOYSA-N
MW579.98 g/mol
LogP6.33
Rot. Bonds10

About [3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 5004251) has the molecular formula C27H21ClF3NO6S and a molecular weight of 579.98 g/mol. Its IUPAC name is [3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID5004251
Molecular FormulaC27H21ClF3NO6S
Molecular Weight579.98 g/mol
Exact Mass579.07
IUPAC Name[3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(COc1ccc(Cl)cc1)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)Cc1ccco1
InChIInChI=1S/C27H21ClF3NO6S/c28-21-9-11-22(12-10-21)37-18-26(33)32(17-24-7-3-13-36-24)16-19-4-1-6-23(14-19)38-39(34,35)25-8-2-5-20(15-25)27(29,30)31/h1-15H,16-18H2
InChIKeyFUYZUASUGKNTCW-UHFFFAOYSA-N
XLogP6.33
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.98
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)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

[3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196487
[3-[[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775390
[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4084644
[4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4163172
[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3269757
[3-[[furan-2-ylmethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775535
N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 44759678
[3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196566
[3-[[furan-2-ylmethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5179986
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4684038
[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959622
[4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3535926

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 5004251) is [3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is O=C(COc1ccc(Cl)cc1)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)Cc1ccco1.
What is the InChIKey of [3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is FUYZUASUGKNTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3NO6S/c28-21-9-11-22(12-10-21)37-18-26(33)32(17-24-7-3-13-36-24)16-19-4-1-6-23(14-19)38-39(34,35)25-8-2-5-20(15-25)27(29,30)31/h1-15H,16-18H2.
What are the key properties of [3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 579.98 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 5004251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).