(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide

C17H16ClNOS — CID 2279079

IUPAC(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNOS/c18-15-7-9-16(10-8-15)21-13-12-19-17(20)11-6-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,19,20)/b11-6+
InChIKeyVTKXVTOIYVSNRZ-IZZDOVSWSA-N
MW317.84 g/mol
LogP4.26
Rot. Bonds6

About (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide

(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide (PubChem CID 2279079) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide
PubChem CID2279079
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC Name(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNOS/c18-15-7-9-16(10-8-15)21-13-12-19-17(20)11-6-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,19,20)/b11-6+
InChIKeyVTKXVTOIYVSNRZ-IZZDOVSWSA-N
XLogP4.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide 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 (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide (CID 2279079) is (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide?
The InChIKey is VTKXVTOIYVSNRZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H16ClNOS/c18-15-7-9-16(10-8-15)21-13-12-19-17(20)11-6-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,19,20)/b11-6+.
What are the key properties of (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide?
(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide has a molecular weight of 317.84 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 2279079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).