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

C17H16N2O3S — CID 2281810

IUPAC(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSc1ccccc1
InChIInChI=1S/C17H16N2O3S/c20-17(18-11-12-23-16-7-2-1-3-8-16)10-9-14-5-4-6-15(13-14)19(21)22/h1-10,13H,11-12H2,(H,18,20)/b10-9+
InChIKeyXRFJSCDYKNOHHV-MDZDMXLPSA-N
MW328.39 g/mol
LogP3.52
Rot. Bonds7

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

(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide (PubChem CID 2281810) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
PubChem CID2281810
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSc1ccccc1
InChIInChI=1S/C17H16N2O3S/c20-17(18-11-12-23-16-7-2-1-3-8-16)10-9-14-5-4-6-15(13-14)19(21)22/h1-10,13H,11-12H2,(H,18,20)/b10-9+
InChIKeyXRFJSCDYKNOHHV-MDZDMXLPSA-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

3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
(E)-3-(3-chlorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482873
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-N-[2-(2-fluorophenoxy)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7927597
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(Z)-N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2287879
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
CID 47439285
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide (CID 2281810) is (E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSc1ccccc1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
The InChIKey is XRFJSCDYKNOHHV-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-17(18-11-12-23-16-7-2-1-3-8-16)10-9-14-5-4-6-15(13-14)19(21)22/h1-10,13H,11-12H2,(H,18,20)/b10-9+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
(E)-3-(3-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 (E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide is sourced from PubChem (CID 2281810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).