(3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C21H22N2O4S — CID 8815990

IUPAC(3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H22N2O4S/c1-3-23(4-2)28(25,26)20-11-8-17(9-12-20)10-13-21(24)27-16-19-7-5-6-18(14-19)15-22/h5-14H,3-4,16H2,1-2H3/b13-10+
InChIKeyLJJXRTSWCLVWNO-JLHYYAGUSA-N
MW398.48 g/mol
LogP3.35
Rot. Bonds8

About (3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

(3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 8815990) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID8815990
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H22N2O4S/c1-3-23(4-2)28(25,26)20-11-8-17(9-12-20)10-13-21(24)27-16-19-7-5-6-18(14-19)15-22/h5-14H,3-4,16H2,1-2H3/b13-10+
InChIKeyLJJXRTSWCLVWNO-JLHYYAGUSA-N
XLogP3.35
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 71904739
(3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24558024
(5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 8815996
2-(4-ethoxyphenoxy)ethyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4566695
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4291108
cyclohexyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 75981739
(3-cyanophenyl)methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 7852177
(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960623
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 6213055
(2-anilino-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579080
(2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 16596571
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 31114886

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of (3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 8815990) is (3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for (3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for (3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2cccc(C#N)c2)cc1.
What is the InChIKey of (3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is LJJXRTSWCLVWNO-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-23(4-2)28(25,26)20-11-8-17(9-12-20)10-13-21(24)27-16-19-7-5-6-18(14-19)15-22/h5-14H,3-4,16H2,1-2H3/b13-10+.
What are the key properties of (3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
(3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 398.48 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 8815990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).