(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide

C23H20ClFN2O3S — CID 26796001

IUPAC(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)NCCc1ccc(F)cc1
InChIInChI=1S/C23H20ClFN2O3S/c24-21-3-1-2-4-22(21)27-31(29,30)20-12-7-17(8-13-20)9-14-23(28)26-16-15-18-5-10-19(25)11-6-18/h1-14,27H,15-16H2,(H,26,28)/b14-9+
InChIKeyULVLYEGIKCPUDD-NTEUORMPSA-N
MW458.94 g/mol
LogP4.65
Rot. Bonds8

About (E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide

(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide (PubChem CID 26796001) has the molecular formula C23H20ClFN2O3S and a molecular weight of 458.94 g/mol. Its IUPAC name is (E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
PubChem CID26796001
Molecular FormulaC23H20ClFN2O3S
Molecular Weight458.94 g/mol
Exact Mass458.09
IUPAC Name(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)NCCc1ccc(F)cc1
InChIInChI=1S/C23H20ClFN2O3S/c24-21-3-1-2-4-22(21)27-31(29,30)20-12-7-17(8-13-20)9-14-23(28)26-16-15-18-5-10-19(25)11-6-18/h1-14,27H,15-16H2,(H,26,28)/b14-9+
InChIKeyULVLYEGIKCPUDD-NTEUORMPSA-N
XLogP4.65
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide (CID 26796001) is (E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)NCCc1ccc(F)cc1.
What is the InChIKey of (E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The InChIKey is ULVLYEGIKCPUDD-NTEUORMPSA-N. The full InChI is InChI=1S/C23H20ClFN2O3S/c24-21-3-1-2-4-22(21)27-31(29,30)20-12-7-17(8-13-20)9-14-23(28)26-16-15-18-5-10-19(25)11-6-18/h1-14,27H,15-16H2,(H,26,28)/b14-9+.
What are the key properties of (E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide has a molecular weight of 458.94 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 26796001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).