methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate

C23H22F3NO5S — CID 2106319

IUPACmethyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2c(C)cc(C)cc2C)o1
InChIInChI=1S/C23H22F3NO5S/c1-14-10-15(2)21(16(3)11-14)33(29,30)27(13-19-8-9-20(32-19)22(28)31-4)18-7-5-6-17(12-18)23(24,25)26/h5-12H,13H2,1-4H3
InChIKeyZWODKZIWOXVIGF-UHFFFAOYSA-N
MW481.49 g/mol
LogP5.41
Rot. Bonds6

About methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate

methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate (PubChem CID 2106319) has the molecular formula C23H22F3NO5S and a molecular weight of 481.49 g/mol. Its IUPAC name is methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate
PubChem CID2106319
Molecular FormulaC23H22F3NO5S
Molecular Weight481.49 g/mol
Exact Mass481.12
IUPAC Namemethyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2c(C)cc(C)cc2C)o1
InChIInChI=1S/C23H22F3NO5S/c1-14-10-15(2)21(16(3)11-14)33(29,30)27(13-19-8-9-20(32-19)22(28)31-4)18-7-5-6-17(12-18)23(24,25)26/h5-12H,13H2,1-4H3
InChIKeyZWODKZIWOXVIGF-UHFFFAOYSA-N
XLogP5.41
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate
CID 2695500
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]acetamide
CID 4125754
2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid
CID 146498758
N-[3-(trifluoromethyl)phenyl]-N-(2,4,6-trimethylphenyl)sulfonylthiophene-2-sulfonamide
CID 2438613
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 27036482
methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate
CID 28589910
dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 126272010
N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26713686
N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide
CID 20859726
methyl 5-[[N-(benzenesulfonyl)-2-methoxyanilino]methyl]furan-2-carboxylate
CID 2671799
N-(2,5-dimethylphenyl)-2-[N-(2-methoxy-5-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 5006626
5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 3346175

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate (CID 2106319) is methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2c(C)cc(C)cc2C)o1.
What is the InChIKey of methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate?
The InChIKey is ZWODKZIWOXVIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO5S/c1-14-10-15(2)21(16(3)11-14)33(29,30)27(13-19-8-9-20(32-19)22(28)31-4)18-7-5-6-17(12-18)23(24,25)26/h5-12H,13H2,1-4H3.
What are the key properties of methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate?
methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate has a molecular weight of 481.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate is sourced from PubChem (CID 2106319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).