methyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate

C17H14F3NO4S — CID 23003254

IUPACmethyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14F3NO4S/c1-25-16(22)10-8-12-7-9-13(17(18,19)20)11-15(12)21-26(23,24)14-5-3-2-4-6-14/h2-11,21H,1H3/b10-8+
InChIKeyFBWSZICJRWCYQI-CSKARUKUSA-N
MW385.36 g/mol
LogP3.69
Rot. Bonds5

About methyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate

methyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 23003254) has the molecular formula C17H14F3NO4S and a molecular weight of 385.36 g/mol. Its IUPAC name is methyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID23003254
Molecular FormulaC17H14F3NO4S
Molecular Weight385.36 g/mol
Exact Mass385.06
IUPAC Namemethyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14F3NO4S/c1-25-16(22)10-8-12-7-9-13(17(18,19)20)11-15(12)21-26(23,24)14-5-3-2-4-6-14/h2-11,21H,1H3/b10-8+
InChIKeyFBWSZICJRWCYQI-CSKARUKUSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate (CID 23003254) is methyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is FBWSZICJRWCYQI-CSKARUKUSA-N. The full InChI is InChI=1S/C17H14F3NO4S/c1-25-16(22)10-8-12-7-9-13(17(18,19)20)11-15(12)21-26(23,24)14-5-3-2-4-6-14/h2-11,21H,1H3/b10-8+.
What are the key properties of methyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate?
methyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 385.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 23003254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).