[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate

C23H15F3N2O4S — CID 126073226

IUPAC[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H15F3N2O4S/c24-23(25,26)18-5-4-6-19(14-18)28-22(29)17(15-27)13-16-9-11-20(12-10-16)32-33(30,31)21-7-2-1-3-8-21/h1-14H,(H,28,29)/b17-13+
InChIKeyMNUXSAPIDSIVCA-GHRIWEEISA-N
MW472.44 g/mol
LogP5.02
Rot. Bonds6

About [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate

[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate (PubChem CID 126073226) has the molecular formula C23H15F3N2O4S and a molecular weight of 472.44 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate
PubChem CID126073226
Molecular FormulaC23H15F3N2O4S
Molecular Weight472.44 g/mol
Exact Mass472.07
IUPAC Name[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H15F3N2O4S/c24-23(25,26)18-5-4-6-19(14-18)28-22(29)17(15-27)13-16-9-11-20(12-10-16)32-33(30,31)21-7-2-1-3-8-21/h1-14H,(H,28,29)/b17-13+
InChIKeyMNUXSAPIDSIVCA-GHRIWEEISA-N
XLogP5.02
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126075966
[2,6-dichloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126075259
2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 76871106
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6129619
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126070332
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
[4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
CID 3773481
2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 5015167
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid
CID 1278488

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate (CID 126073226) is [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate is N#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate?
The InChIKey is MNUXSAPIDSIVCA-GHRIWEEISA-N. The full InChI is InChI=1S/C23H15F3N2O4S/c24-23(25,26)18-5-4-6-19(14-18)28-22(29)17(15-27)13-16-9-11-20(12-10-16)32-33(30,31)21-7-2-1-3-8-21/h1-14H,(H,28,29)/b17-13+.
What are the key properties of [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate?
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate has a molecular weight of 472.44 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126073226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).