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

C24H22F3NO5S — CID 3269757

IUPAC[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(C1CCC1)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)Cc1ccco1
InChIInChI=1S/C24H22F3NO5S/c25-24(26,27)19-8-3-11-22(14-19)34(30,31)33-20-9-1-5-17(13-20)15-28(16-21-10-4-12-32-21)23(29)18-6-2-7-18/h1,3-5,8-14,18H,2,6-7,15-16H2
InChIKeyPSPDCSBRIGTCDS-UHFFFAOYSA-N
MW493.50 g/mol
LogP5.39
Rot. Bonds8

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

[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 3269757) has the molecular formula C24H22F3NO5S and a molecular weight of 493.50 g/mol. Its IUPAC name is [3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID3269757
Molecular FormulaC24H22F3NO5S
Molecular Weight493.50 g/mol
Exact Mass493.12
IUPAC Name[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(C1CCC1)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)Cc1ccco1
InChIInChI=1S/C24H22F3NO5S/c25-24(26,27)19-8-3-11-22(14-19)34(30,31)33-20-9-1-5-17(13-20)15-28(16-21-10-4-12-32-21)23(29)18-6-2-7-18/h1,3-5,8-14,18H,2,6-7,15-16H2
InChIKeyPSPDCSBRIGTCDS-UHFFFAOYSA-N
XLogP5.39
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 55.39
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

[3-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4245890
[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
[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4084644
[3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196487
[3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196566
[4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959259
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458
[4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3535926
N-(furan-2-ylmethyl)-N-[(3-phenylmethoxyphenyl)methyl]cyclohexanecarboxamide
CID 42706156
[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959622
[4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4163172

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 3269757) is [3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is O=C(C1CCC1)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)Cc1ccco1.
What is the InChIKey of [3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is PSPDCSBRIGTCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO5S/c25-24(26,27)19-8-3-11-22(14-19)34(30,31)33-20-9-1-5-17(13-20)15-28(16-21-10-4-12-32-21)23(29)18-6-2-7-18/h1,3-5,8-14,18H,2,6-7,15-16H2.
What are the key properties of [3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 493.50 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 3269757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).