1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate

C20H23NO4S — CID 78873696

IUPAC1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate
SMILESCCCNS(=O)(=O)c1ccc(/C=C/C(=O)OC(C)c2ccccc2)cc1
InChIInChI=1S/C20H23NO4S/c1-3-15-21-26(23,24)19-12-9-17(10-13-19)11-14-20(22)25-16(2)18-7-5-4-6-8-18/h4-14,16,21H,3,15H2,1-2H3/b14-11+
InChIKeyNBONCKQVQXZFQX-SDNWHVSQSA-N
MW373.47 g/mol
LogP3.69
Rot. Bonds8

About 1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate

1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 78873696) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate
PubChem CID78873696
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate
SMILESCCCNS(=O)(=O)c1ccc(/C=C/C(=O)OC(C)c2ccccc2)cc1
InChIInChI=1S/C20H23NO4S/c1-3-15-21-26(23,24)19-12-9-17(10-13-19)11-14-20(22)25-16(2)18-7-5-4-6-8-18/h4-14,16,21H,3,15H2,1-2H3/b14-11+
InChIKeyNBONCKQVQXZFQX-SDNWHVSQSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of 1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate (CID 78873696) is 1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for 1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for 1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate is CCCNS(=O)(=O)c1ccc(/C=C/C(=O)OC(C)c2ccccc2)cc1.
What is the InChIKey of 1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is NBONCKQVQXZFQX-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-3-15-21-26(23,24)19-12-9-17(10-13-19)11-14-20(22)25-16(2)18-7-5-4-6-8-18/h4-14,16,21H,3,15H2,1-2H3/b14-11+.
What are the key properties of 1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate?
1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 373.47 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 78873696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).