[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C17H16F3NO5S — CID 55730929

IUPAC[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)/C=C/c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C17H16F3NO5S/c1-21(2)27(23,24)16-9-7-14(26-16)11-25-15(22)8-6-12-4-3-5-13(10-12)17(18,19)20/h3-10H,11H2,1-2H3/b8-6+
InChIKeyPGLDERBILSKLDO-SOFGYWHQSA-N
MW403.38 g/mol
LogP3.31
Rot. Bonds6

About [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 55730929) has the molecular formula C17H16F3NO5S and a molecular weight of 403.38 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID55730929
Molecular FormulaC17H16F3NO5S
Molecular Weight403.38 g/mol
Exact Mass403.07
IUPAC Name[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)/C=C/c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C17H16F3NO5S/c1-21(2)27(23,24)16-9-7-14(26-16)11-25-15(22)8-6-12-4-3-5-13(10-12)17(18,19)20/h3-10H,11H2,1-2H3/b8-6+
InChIKeyPGLDERBILSKLDO-SOFGYWHQSA-N
XLogP3.31
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 55730493
methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate
CID 7967729
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3560338
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4046360
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate
CID 55730540
(3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 35564482
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 46650663
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 78538027
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 55730929) is [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CN(C)S(=O)(=O)c1ccc(COC(=O)/C=C/c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is PGLDERBILSKLDO-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H16F3NO5S/c1-21(2)27(23,24)16-9-7-14(26-16)11-25-15(22)8-6-12-4-3-5-13(10-12)17(18,19)20/h3-10H,11H2,1-2H3/b8-6+.
What are the key properties of [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 403.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 55730929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).