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

C24H18F3NO6S — CID 71959622

IUPAC[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(c1ccco1)N(Cc1ccco1)Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H18F3NO6S/c25-24(26,27)18-7-3-9-20(14-18)35(30,31)34-21-10-2-1-6-17(21)15-28(16-19-8-4-12-32-19)23(29)22-11-5-13-33-22/h1-14H,15-16H2
InChIKeyOJDKYOXSIWMTRU-UHFFFAOYSA-N
MW505.47 g/mol
LogP5.50
Rot. Bonds8

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

[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 71959622) has the molecular formula C24H18F3NO6S and a molecular weight of 505.47 g/mol. Its IUPAC name is [2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID71959622
Molecular FormulaC24H18F3NO6S
Molecular Weight505.47 g/mol
Exact Mass505.08
IUPAC Name[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(c1ccco1)N(Cc1ccco1)Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H18F3NO6S/c25-24(26,27)18-7-3-9-20(14-18)35(30,31)34-21-10-2-1-6-17(21)15-28(16-19-8-4-12-32-19)23(29)22-11-5-13-33-22/h1-14H,15-16H2
InChIKeyOJDKYOXSIWMTRU-UHFFFAOYSA-N
XLogP5.50
TPSA89.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 55.50
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

[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83273480
[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959632
[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4084644
[5-(diethylamino)-2-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83273477
[2-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956619
[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3269757
[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4166499
[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83273465
[3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5004251
[3-[[furan-2-ylmethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775535
[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98402937
[4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4163172

Frequently Asked Questions

What is the IUPAC name of [2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 71959622) is [2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is O=C(c1ccco1)N(Cc1ccco1)Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is OJDKYOXSIWMTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO6S/c25-24(26,27)18-7-3-9-20(14-18)35(30,31)34-21-10-2-1-6-17(21)15-28(16-19-8-4-12-32-19)23(29)22-11-5-13-33-22/h1-14H,15-16H2.
What are the key properties of [2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 505.47 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 71959622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).