(E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide

C19H19Cl2FN2O3S — CID 55678594

IUPAC(E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)NC(C)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C19H19Cl2FN2O3S/c1-3-23-28(26,27)14-7-4-13(5-8-14)6-9-19(25)24-12(2)15-10-18(22)17(21)11-16(15)20/h4-12,23H,3H2,1-2H3,(H,24,25)/b9-6+
InChIKeyIEUVQGDIHIKULW-RMKNXTFCSA-N
MW445.34 g/mol
LogP4.32
Rot. Bonds7

About (E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide

(E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 55678594) has the molecular formula C19H19Cl2FN2O3S and a molecular weight of 445.34 g/mol. Its IUPAC name is (E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID55678594
Molecular FormulaC19H19Cl2FN2O3S
Molecular Weight445.34 g/mol
Exact Mass444.05
IUPAC Name(E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)NC(C)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C19H19Cl2FN2O3S/c1-3-23-28(26,27)14-7-4-13(5-8-14)6-9-19(25)24-12(2)15-10-18(22)17(21)11-16(15)20/h4-12,23H,3H2,1-2H3,(H,24,25)/b9-6+
InChIKeyIEUVQGDIHIKULW-RMKNXTFCSA-N
XLogP4.32
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide (CID 55678594) is (E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide is CCNS(=O)(=O)c1ccc(/C=C/C(=O)NC(C)c2cc(F)c(Cl)cc2Cl)cc1.
What is the InChIKey of (E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is IEUVQGDIHIKULW-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O3S/c1-3-23-28(26,27)14-7-4-13(5-8-14)6-9-19(25)24-12(2)15-10-18(22)17(21)11-16(15)20/h4-12,23H,3H2,1-2H3,(H,24,25)/b9-6+.
What are the key properties of (E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 445.34 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55678594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).