(E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide

C17H17FN2O3S — CID 56657996

IUPAC(E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
SMILESCN(C)c1ccc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O3S/c1-20(2)15-8-3-13(4-9-15)5-12-17(21)19-24(22,23)16-10-6-14(18)7-11-16/h3-12H,1-2H3,(H,19,21)/b12-5+
InChIKeyZLIFDTLQFJYAJV-LFYBBSHMSA-N
MW348.40 g/mol
LogP2.41
Rot. Bonds5

About (E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide

(E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide (PubChem CID 56657996) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
PubChem CID56657996
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
SMILESCN(C)c1ccc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O3S/c1-20(2)15-8-3-13(4-9-15)5-12-17(21)19-24(22,23)16-10-6-14(18)7-11-16/h3-12H,1-2H3,(H,19,21)/b12-5+
InChIKeyZLIFDTLQFJYAJV-LFYBBSHMSA-N
XLogP2.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide (CID 56657996) is (E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide is CN(C)c1ccc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The InChIKey is ZLIFDTLQFJYAJV-LFYBBSHMSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-20(2)15-8-3-13(4-9-15)5-12-17(21)19-24(22,23)16-10-6-14(18)7-11-16/h3-12H,1-2H3,(H,19,21)/b12-5+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
(E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide has a molecular weight of 348.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 56657996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).