3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide

C17H16N2O3S — CID 2873741

IUPAC3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)NCCSc1ccccc1
InChIInChI=1S/C17H16N2O3S/c20-17(18-12-13-23-16-4-2-1-3-5-16)11-8-14-6-9-15(10-7-14)19(21)22/h1-11H,12-13H2,(H,18,20)
InChIKeySGXZROHCICJYDY-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.52
Rot. Bonds7

About 3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide

3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide (PubChem CID 2873741) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
PubChem CID2873741
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)NCCSc1ccccc1
InChIInChI=1S/C17H16N2O3S/c20-17(18-12-13-23-16-4-2-1-3-5-16)11-8-14-6-9-15(10-7-14)19(21)22/h1-11H,12-13H2,(H,18,20)
InChIKeySGXZROHCICJYDY-UHFFFAOYSA-N
XLogP3.52
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.52
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'}

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Related Compounds

(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7603901
N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide
CID 134002494
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94101564
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
(E)-3-(3-chlorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482873
(E)-3-(4-nitrophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]prop-2-enamide
CID 51254594
(E)-N-(2-naphthalen-1-yloxyethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94848384
(E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2261361

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
The IUPAC name of 3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide (CID 2873741) is 3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide.
What is the SMILES notation for 3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
The canonical SMILES for 3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCCSc1ccccc1.
What is the InChIKey of 3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
The InChIKey is SGXZROHCICJYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-17(18-12-13-23-16-4-2-1-3-5-16)11-8-14-6-9-15(10-7-14)19(21)22/h1-11H,12-13H2,(H,18,20).
What are the key properties of 3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide has a molecular weight of 328.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide is sourced from PubChem (CID 2873741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).