(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide

C18H17ClN2O3S — CID 2284452

IUPAC(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O3S/c19-16-7-4-15(5-8-16)13-25-11-10-20-18(22)9-6-14-2-1-3-17(12-14)21(23)24/h1-9,12H,10-11,13H2,(H,20,22)/b9-6+
InChIKeyVIFFQBGSIOHVKV-RMKNXTFCSA-N
MW376.87 g/mol
LogP4.31
Rot. Bonds8

About (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 2284452) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID2284452
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O3S/c19-16-7-4-15(5-8-16)13-25-11-10-20-18(22)9-6-14-2-1-3-17(12-14)21(23)24/h1-9,12H,10-11,13H2,(H,20,22)/b9-6+
InChIKeyVIFFQBGSIOHVKV-RMKNXTFCSA-N
XLogP4.31
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-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)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide (CID 2284452) is (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is VIFFQBGSIOHVKV-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c19-16-7-4-15(5-8-16)13-25-11-10-20-18(22)9-6-14-2-1-3-17(12-14)21(23)24/h1-9,12H,10-11,13H2,(H,20,22)/b9-6+.
What are the key properties of (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 376.87 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2284452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).