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

C17H16N2O5S — CID 7132223

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H16N2O5S/c1-18(13-5-3-2-4-6-13)16(20)11-24-17(21)12-25-15-9-7-14(8-10-15)19(22)23/h2-10H,11-12H2,1H3
InChIKeyJAQYNEFFVWKPIK-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.89
Rot. Bonds7

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

[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132223) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132223
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H16N2O5S/c1-18(13-5-3-2-4-6-13)16(20)11-24-17(21)12-25-15-9-7-14(8-10-15)19(22)23/h2-10H,11-12H2,1H3
InChIKeyJAQYNEFFVWKPIK-UHFFFAOYSA-N
XLogP2.89
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.89
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'}

Analyze [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132223) is [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is CN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is JAQYNEFFVWKPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-18(13-5-3-2-4-6-13)16(20)11-24-17(21)12-25-15-9-7-14(8-10-15)19(22)23/h2-10H,11-12H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 360.39 g/mol, XLogP of 2.89, 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)sulfanylacetate is sourced from PubChem (CID 7132223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).