2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide

C18H20N2O5S — CID 49313061

IUPAC2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
SMILESCOc1ccc(OCCSCC(=O)N(C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N2O5S/c1-19(14-3-5-15(6-4-14)20(22)23)18(21)13-26-12-11-25-17-9-7-16(24-2)8-10-17/h3-10H,11-13H2,1-2H3
InChIKeyBCIVRTBSODSFOT-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.38
Rot. Bonds9

About 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide

2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide (PubChem CID 49313061) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
PubChem CID49313061
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
SMILESCOc1ccc(OCCSCC(=O)N(C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N2O5S/c1-19(14-3-5-15(6-4-14)20(22)23)18(21)13-26-12-11-25-17-9-7-16(24-2)8-10-17/h3-10H,11-13H2,1-2H3
InChIKeyBCIVRTBSODSFOT-UHFFFAOYSA-N
XLogP3.38
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-(4-nitrophenyl)acetamide
CID 49313212
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 31544013
N-methyl-2-(2-phenoxyethylsulfanyl)-N-phenylacetamide
CID 84603233
N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate
CID 42156725
3-(4-nitrophenoxy)propanoate
CID 6993075
5-chloro-N-methyl-N-(4-nitrophenyl)pentanamide
CID 28971596
ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol
CID 158868272
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide
CID 24652117
N-butan-2-yl-N-methyl-2-(4-nitrophenoxy)acetamide
CID 75872502
trimethoxy-[3-(4-nitrophenoxy)propyl]silane
CID 70700788
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide (CID 49313061) is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide is COc1ccc(OCCSCC(=O)N(C)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide?
The InChIKey is BCIVRTBSODSFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-19(14-3-5-15(6-4-14)20(22)23)18(21)13-26-12-11-25-17-9-7-16(24-2)8-10-17/h3-10H,11-13H2,1-2H3.
What are the key properties of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide?
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide has a molecular weight of 376.43 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 49313061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).