(2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C21H24N2O5S — CID 16596571

IUPAC(2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OC(C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-3-23(4-2)29(26,27)18-13-10-16(11-14-18)12-15-19(24)28-20(21(22)25)17-8-6-5-7-9-17/h5-15,20H,3-4H2,1-2H3,(H2,22,25)/b15-12+
InChIKeyPKXUTRFRDPLHEX-NTCAYCPXSA-N
MW416.50 g/mol
LogP2.50
Rot. Bonds9

About (2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

(2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 16596571) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID16596571
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OC(C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-3-23(4-2)29(26,27)18-13-10-16(11-14-18)12-15-19(24)28-20(21(22)25)17-8-6-5-7-9-17/h5-15,20H,3-4H2,1-2H3,(H2,22,25)/b15-12+
InChIKeyPKXUTRFRDPLHEX-NTCAYCPXSA-N
XLogP2.50
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16961271
(2-anilino-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579080
(2-amino-2-oxo-1-phenylethyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 16596110
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 16578329
(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 55315296
2-(4-ethoxyphenoxy)ethyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4566695
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-ethyl-N-phenylprop-2-enamide
CID 16558543
cyclohexyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 75981739
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 42120681
(4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 3978081
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 31114886
(2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 31712291

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 16596571) is (2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OC(C(N)=O)c2ccccc2)cc1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is PKXUTRFRDPLHEX-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-3-23(4-2)29(26,27)18-13-10-16(11-14-18)12-15-19(24)28-20(21(22)25)17-8-6-5-7-9-17/h5-15,20H,3-4H2,1-2H3,(H2,22,25)/b15-12+.
What are the key properties of (2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
(2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 416.50 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 16596571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).