(E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide

C18H18N2O3S — CID 2284730

IUPAC(E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccc(SCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O3S/c1-14-2-9-17(10-3-14)24-13-12-19-18(21)11-6-15-4-7-16(8-5-15)20(22)23/h2-11H,12-13H2,1H3,(H,19,21)/b11-6+
InChIKeyGGHOFJIMHMKOOT-IZZDOVSWSA-N
MW342.42 g/mol
LogP3.82
Rot. Bonds7

About (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 2284730) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID2284730
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccc(SCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O3S/c1-14-2-9-17(10-3-14)24-13-12-19-18(21)11-6-15-4-7-16(8-5-15)20(22)23/h2-11H,12-13H2,1H3,(H,19,21)/b11-6+
InChIKeyGGHOFJIMHMKOOT-IZZDOVSWSA-N
XLogP3.82
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.82
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

N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2078340
N-allyl-2-({3-(benzylsulfonyl)-5-nitrophenyl}sulfanyl)acetamide
CID 1767537
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-amino-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10365139
3-(4-nitrophenyl)-N-(2-phenylethyl)acrylamide
CID 674235
3-(4-nitrophenyl)-N-(2-thienylmethyl)acrylamide
CID 897305
(E)-3-(4-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1308682
N-isopropyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 1475016
3-(3-nitrophenyl)-N-[2-(phenylthio)ethyl]acrylamide
CID 2281810
N-[2-(4-Methyl-benzylsulfanyl)-ethyl]-2-(4-nitro-benzylsulfanyl)-acetamide
CID 2281832
N-(1-isopropyl-2-methylpropyl)-2-[(4-nitrobenzyl)thio]acetamide
CID 2282192
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
N-[2-(tert-butylthio)ethyl]-2-[(4-nitrobenzyl)thio]acetamide
CID 2288011

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 2284730) is (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide is Cc1ccc(SCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is GGHOFJIMHMKOOT-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-14-2-9-17(10-3-14)24-13-12-19-18(21)11-6-15-4-7-16(8-5-15)20(22)23/h2-11H,12-13H2,1H3,(H,19,21)/b11-6+.
What are the key properties of (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 342.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2284730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).