[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

C18H18N2O6S — CID 7992392

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCOc1ccccc1CNC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6S/c1-25-15-8-4-2-6-13(15)10-19-17(21)11-26-18(22)12-27-16-9-5-3-7-14(16)20(23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyWSOUZLOGXMDNPO-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.56
Rot. Bonds9

About [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 7992392) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID7992392
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCOc1ccccc1CNC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6S/c1-25-15-8-4-2-6-13(15)10-19-17(21)11-26-18(22)12-27-16-9-5-3-7-14(16)20(23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyWSOUZLOGXMDNPO-UHFFFAOYSA-N
XLogP2.56
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.56
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-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992429
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 16540034
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33347261
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992120
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992231
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578826
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310712
2-(2-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 7697455
1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801560
[2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524361
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992506

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (CID 7992392) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is COc1ccccc1CNC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is WSOUZLOGXMDNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-25-15-8-4-2-6-13(15)10-19-17(21)11-26-18(22)12-27-16-9-5-3-7-14(16)20(23)24/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 390.42 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7992392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).