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

C26H20ClF3N2O5S — CID 4163172

IUPAC[4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(Nc1ccc(Cl)cc1)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)Cc1ccco1
InChIInChI=1S/C26H20ClF3N2O5S/c27-20-8-10-21(11-9-20)31-25(33)32(17-23-4-2-14-36-23)16-18-6-12-22(13-7-18)37-38(34,35)24-5-1-3-19(15-24)26(28,29)30/h1-15H,16-17H2,(H,31,33)
InChIKeyFKLGJBNGPIARTJ-UHFFFAOYSA-N
MW564.97 g/mol
LogP6.95
Rot. Bonds8

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

[4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4163172) has the molecular formula C26H20ClF3N2O5S and a molecular weight of 564.97 g/mol. Its IUPAC name is [4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4163172
Molecular FormulaC26H20ClF3N2O5S
Molecular Weight564.97 g/mol
Exact Mass564.07
IUPAC Name[4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(Nc1ccc(Cl)cc1)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)Cc1ccco1
InChIInChI=1S/C26H20ClF3N2O5S/c27-20-8-10-21(11-9-20)31-25(33)32(17-23-4-2-14-36-23)16-18-6-12-22(13-7-18)37-38(34,35)24-5-1-3-19(15-24)26(28,29)30/h1-15H,16-17H2,(H,31,33)
InChIKeyFKLGJBNGPIARTJ-UHFFFAOYSA-N
XLogP6.95
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.97
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate with MolForge

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Related Compounds

[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
[4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3535926
[3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5004251
[3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196487
[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3269757
N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 44759678
[4-[[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4599488
[4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3278573
[4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4643429
[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959622
[4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4197444

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4163172) is [4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is O=C(Nc1ccc(Cl)cc1)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)Cc1ccco1.
What is the InChIKey of [4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is FKLGJBNGPIARTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N2O5S/c27-20-8-10-21(11-9-20)31-25(33)32(17-23-4-2-14-36-23)16-18-6-12-22(13-7-18)37-38(34,35)24-5-1-3-19(15-24)26(28,29)30/h1-15H,16-17H2,(H,31,33).
What are the key properties of [4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 564.97 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4163172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).