methyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate

C18H16F3NO4S — CID 155563058

IUPACmethyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NS(=O)(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16F3NO4S/c1-26-17(23)12-14-5-7-16(8-6-14)22-27(24,25)10-9-13-3-2-4-15(11-13)18(19,20)21/h2-11,22H,12H2,1H3/b10-9+
InChIKeyQCKWSMVIQZUKGQ-MDZDMXLPSA-N
MW399.39 g/mol
LogP3.83
Rot. Bonds6

About methyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate

methyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate (PubChem CID 155563058) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is methyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate
PubChem CID155563058
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Namemethyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NS(=O)(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16F3NO4S/c1-26-17(23)12-14-5-7-16(8-6-14)22-27(24,25)10-9-13-3-2-4-15(11-13)18(19,20)21/h2-11,22H,12H2,1H3/b10-9+
InChIKeyQCKWSMVIQZUKGQ-MDZDMXLPSA-N
XLogP3.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate (CID 155563058) is methyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate is COC(=O)Cc1ccc(NS(=O)(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate?
The InChIKey is QCKWSMVIQZUKGQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-26-17(23)12-14-5-7-16(8-6-14)22-27(24,25)10-9-13-3-2-4-15(11-13)18(19,20)21/h2-11,22H,12H2,1H3/b10-9+.
What are the key properties of methyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate?
methyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate has a molecular weight of 399.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate is sourced from PubChem (CID 155563058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).