[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C23H23ClN2O5S — CID 16605202

IUPAC[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2cc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C23H23ClN2O5S/c1-3-26(4-2)32(28,29)21-12-5-17(6-13-21)7-14-23(27)30-16-20-15-22(25-31-20)18-8-10-19(24)11-9-18/h5-15H,3-4,16H2,1-2H3/b14-7+
InChIKeyKPFCZCIOGKYGAO-VGOFMYFVSA-N
MW474.97 g/mol
LogP4.78
Rot. Bonds9

About [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 16605202) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID16605202
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Name[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2cc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C23H23ClN2O5S/c1-3-26(4-2)32(28,29)21-12-5-17(6-13-21)7-14-23(27)30-16-20-15-22(25-31-20)18-8-10-19(24)11-9-18/h5-15H,3-4,16H2,1-2H3/b14-7+
InChIKeyKPFCZCIOGKYGAO-VGOFMYFVSA-N
XLogP4.78
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 16605202) is [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2cc(-c3ccc(Cl)cc3)no2)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is KPFCZCIOGKYGAO-VGOFMYFVSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/c1-3-26(4-2)32(28,29)21-12-5-17(6-13-21)7-14-23(27)30-16-20-15-22(25-31-20)18-8-10-19(24)11-9-18/h5-15H,3-4,16H2,1-2H3/b14-7+.
What are the key properties of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 474.97 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 16605202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).