methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate

C21H17F4NO5S — CID 2695500

IUPACmethyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H17F4NO5S/c1-30-20(27)19-10-9-17(31-19)13-26(12-14-5-7-16(22)8-6-14)32(28,29)18-4-2-3-15(11-18)21(23,24)25/h2-11H,12-13H2,1H3
InChIKeyCNYHVAJXSQNION-UHFFFAOYSA-N
MW471.43 g/mol
LogP4.62
Rot. Bonds7

About methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate

methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate (PubChem CID 2695500) has the molecular formula C21H17F4NO5S and a molecular weight of 471.43 g/mol. Its IUPAC name is methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate
PubChem CID2695500
Molecular FormulaC21H17F4NO5S
Molecular Weight471.43 g/mol
Exact Mass471.08
IUPAC Namemethyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H17F4NO5S/c1-30-20(27)19-10-9-17(31-19)13-26(12-14-5-7-16(22)8-6-14)32(28,29)18-4-2-3-15(11-18)21(23,24)25/h2-11H,12-13H2,1H3
InChIKeyCNYHVAJXSQNION-UHFFFAOYSA-N
XLogP4.62
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]methyl]furan-2-carboxylate
CID 2106319
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 26055553
N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4259657
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
methyl 5-[[N-(benzenesulfonyl)-2-methoxyanilino]methyl]furan-2-carboxylate
CID 2671799
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 4131943
methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate
CID 3671123
methyl 5-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-carboxylate
CID 2695484
N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide
CID 20859726
N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 99653063
N-hydroxy-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 22907211
methyl 5-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]furan-2-carboxylate
CID 78807510

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate (CID 2695500) is methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate?
The InChIKey is CNYHVAJXSQNION-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO5S/c1-30-20(27)19-10-9-17(31-19)13-26(12-14-5-7-16(22)8-6-14)32(28,29)18-4-2-3-15(11-18)21(23,24)25/h2-11H,12-13H2,1H3.
What are the key properties of methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate?
methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate has a molecular weight of 471.43 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 2695500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).