[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

C19H20N2O6S — CID 7992429

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCOc1ccc(CCNC(=O)COC(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O6S/c1-26-15-8-6-14(7-9-15)10-11-20-18(22)12-27-19(23)13-28-17-5-3-2-4-16(17)21(24)25/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeyZBBCAJCPZGPSIO-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.60
Rot. Bonds10

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 7992429) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID7992429
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCOc1ccc(CCNC(=O)COC(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O6S/c1-26-15-8-6-14(7-9-15)10-11-20-18(22)12-27-19(23)13-28-17-5-3-2-4-16(17)21(24)25/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeyZBBCAJCPZGPSIO-UHFFFAOYSA-N
XLogP2.60
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992120
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992392
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3,3-diphenylpropanoate
CID 8752538
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate
CID 9344257
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992231
[2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate
CID 4153573
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42590255
methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate
CID 101383623
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773410
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8946053
N-[2-(4-methoxyphenyl)ethyl]-N'-(2-nitrophenyl)oxamide
CID 7585365

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (CID 7992429) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is COc1ccc(CCNC(=O)COC(=O)CSc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is ZBBCAJCPZGPSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-26-15-8-6-14(7-9-15)10-11-20-18(22)12-27-19(23)13-28-17-5-3-2-4-16(17)21(24)25/h2-9H,10-13H2,1H3,(H,20,22).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 404.44 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7992429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).