N-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate

C19H14F3N2O4S- — CID 2214628

IUPACN-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate
SMILESO=S(=O)(Nc1ccc(/C([O-])=N/Cc2ccco2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O4S/c20-19(21,22)14-3-1-5-17(11-14)29(26,27)24-15-8-6-13(7-9-15)18(25)23-12-16-4-2-10-28-16/h1-11,24H,12H2,(H,23,25)/p-1
InChIKeyVCQLJVAOXMYAGC-UHFFFAOYSA-M
MW423.39 g/mol
LogP3.41
Rot. Bonds6

About N-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate

N-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate (PubChem CID 2214628) has the molecular formula C19H14F3N2O4S- and a molecular weight of 423.39 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate
PubChem CID2214628
Molecular FormulaC19H14F3N2O4S-
Molecular Weight423.39 g/mol
Exact Mass423.06
IUPAC NameN-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate
SMILESO=S(=O)(Nc1ccc(/C([O-])=N/Cc2ccco2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O4S/c20-19(21,22)14-3-1-5-17(11-14)29(26,27)24-15-8-6-13(7-9-15)18(25)23-12-16-4-2-10-28-16/h1-11,24H,12H2,(H,23,25)/p-1
InChIKeyVCQLJVAOXMYAGC-UHFFFAOYSA-M
XLogP3.41
TPSA94.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate?
The IUPAC name of N-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate (CID 2214628) is N-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate is O=S(=O)(Nc1ccc(/C([O-])=N/Cc2ccco2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate?
The InChIKey is VCQLJVAOXMYAGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15F3N2O4S/c20-19(21,22)14-3-1-5-17(11-14)29(26,27)24-15-8-6-13(7-9-15)18(25)23-12-16-4-2-10-28-16/h1-11,24H,12H2,(H,23,25)/p-1.
What are the key properties of N-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate?
N-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate has a molecular weight of 423.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate is sourced from PubChem (CID 2214628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).