[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate

C17H18F3NO6S — CID 55730913

IUPAC[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)c2ccc(COCC(F)(F)F)cc2)o1
InChIInChI=1S/C17H18F3NO6S/c1-21(2)28(23,24)15-8-7-14(27-15)10-26-16(22)13-5-3-12(4-6-13)9-25-11-17(18,19)20/h3-8H,9-11H2,1-2H3
InChIKeyYQMJYYMOSGFQDK-UHFFFAOYSA-N
MW421.39 g/mol
LogP2.97
Rot. Bonds8

About [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate

[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate (PubChem CID 55730913) has the molecular formula C17H18F3NO6S and a molecular weight of 421.39 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate
PubChem CID55730913
Molecular FormulaC17H18F3NO6S
Molecular Weight421.39 g/mol
Exact Mass421.08
IUPAC Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)c2ccc(COCC(F)(F)F)cc2)o1
InChIInChI=1S/C17H18F3NO6S/c1-21(2)28(23,24)15-8-7-14(27-15)10-26-16(22)13-5-3-12(4-6-13)9-25-11-17(18,19)20/h3-8H,9-11H2,1-2H3
InChIKeyYQMJYYMOSGFQDK-UHFFFAOYSA-N
XLogP2.97
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate (CID 55730913) is [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The canonical SMILES for [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate is CN(C)S(=O)(=O)c1ccc(COC(=O)c2ccc(COCC(F)(F)F)cc2)o1.
What is the InChIKey of [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The InChIKey is YQMJYYMOSGFQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO6S/c1-21(2)28(23,24)15-8-7-14(27-15)10-26-16(22)13-5-3-12(4-6-13)9-25-11-17(18,19)20/h3-8H,9-11H2,1-2H3.
What are the key properties of [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate has a molecular weight of 421.39 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate is sourced from PubChem (CID 55730913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).