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

C27H22F3NO5S — CID 4084644

IUPAC[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1ccccc1)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)Cc1ccco1
InChIInChI=1S/C27H22F3NO5S/c28-27(29,30)22-8-4-10-25(17-22)37(33,34)36-23-13-11-21(12-14-23)18-31(19-24-9-5-15-35-24)26(32)16-20-6-2-1-3-7-20/h1-15,17H,16,18-19H2
InChIKeyGLZKMXGVSYPBRT-UHFFFAOYSA-N
MW529.54 g/mol
LogP5.84
Rot. Bonds9

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

[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4084644) has the molecular formula C27H22F3NO5S and a molecular weight of 529.54 g/mol. Its IUPAC name is [4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4084644
Molecular FormulaC27H22F3NO5S
Molecular Weight529.54 g/mol
Exact Mass529.12
IUPAC Name[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1ccccc1)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)Cc1ccco1
InChIInChI=1S/C27H22F3NO5S/c28-27(29,30)22-8-4-10-25(17-22)37(33,34)36-23-13-11-21(12-14-23)18-31(19-24-9-5-15-35-24)26(32)16-20-6-2-1-3-7-20/h1-15,17H,16,18-19H2
InChIKeyGLZKMXGVSYPBRT-UHFFFAOYSA-N
XLogP5.84
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.84
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-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3937045
[4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4163172
[4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3915146
[3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5004251
[4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3535926
[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959622
[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3269757
[4-[[[2-(4-fluorophenyl)acetyl]-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660114
[3-[[furan-2-ylmethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775535
[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959632
[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3462061
[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98402937

Frequently Asked Questions

What is the IUPAC name of [4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4084644) is [4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is O=C(Cc1ccccc1)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)Cc1ccco1.
What is the InChIKey of [4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is GLZKMXGVSYPBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO5S/c28-27(29,30)22-8-4-10-25(17-22)37(33,34)36-23-13-11-21(12-14-23)18-31(19-24-9-5-15-35-24)26(32)16-20-6-2-1-3-7-20/h1-15,17H,16,18-19H2.
What are the key properties of [4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 529.54 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4084644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).