2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide

C18H20N2O4S — CID 8648025

IUPAC2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide
SMILESCc1cc(OCC(=O)NCCCSc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4S/c1-14-12-15(8-9-17(14)20(22)23)24-13-18(21)19-10-5-11-25-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,19,21)
InChIKeyZSJVFUZJHLSKPT-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.58
Rot. Bonds9

About 2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide

2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide (PubChem CID 8648025) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide
PubChem CID8648025
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide
SMILESCc1cc(OCC(=O)NCCCSc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4S/c1-14-12-15(8-9-17(14)20(22)23)24-13-18(21)19-10-5-11-25-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,19,21)
InChIKeyZSJVFUZJHLSKPT-UHFFFAOYSA-N
XLogP3.58
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 53264025
2-(3-methyl-4-nitrophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31880593
2-(4-methoxyphenoxy)-N-(3-phenylsulfanylpropyl)acetamide
CID 27828609
2-(3-methyl-4-nitrophenoxy)-N-[(2-methylphenyl)methyl]acetamide
CID 51216495
2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylacetamide
CID 8648040
2-(4-acetylphenoxy)-N-(3-phenylsulfanylpropyl)acetamide
CID 26352192
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8648147
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
N-[(2-fluorophenyl)methyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8648197
2-(3-methyl-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 31880526
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxyacetamide
CID 3117798

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide?
The IUPAC name of 2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide (CID 8648025) is 2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide?
The canonical SMILES for 2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide is Cc1cc(OCC(=O)NCCCSc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide?
The InChIKey is ZSJVFUZJHLSKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-14-12-15(8-9-17(14)20(22)23)24-13-18(21)19-10-5-11-25-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,19,21).
What are the key properties of 2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide?
2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide has a molecular weight of 360.44 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide is sourced from PubChem (CID 8648025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).