[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate

C18H18N2O5S — CID 55357342

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCC(=O)N(C)c1ccccc1
InChIInChI=1S/C18H18N2O5S/c1-13(26-16-10-8-15(9-11-16)20(23)24)18(22)25-12-17(21)19(2)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyOUAYOYCQEFINMI-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.28
Rot. Bonds7

About [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate

[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate (PubChem CID 55357342) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
PubChem CID55357342
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCC(=O)N(C)c1ccccc1
InChIInChI=1S/C18H18N2O5S/c1-13(26-16-10-8-15(9-11-16)20(23)24)18(22)25-12-17(21)19(2)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyOUAYOYCQEFINMI-UHFFFAOYSA-N
XLogP3.28
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate (CID 55357342) is [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCC(=O)N(C)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The InChIKey is OUAYOYCQEFINMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-13(26-16-10-8-15(9-11-16)20(23)24)18(22)25-12-17(21)19(2)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate has a molecular weight of 374.42 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 55357342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).