[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C19H20N2O5S — CID 7132270

IUPAC[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCc1ccc(CN(C)C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-14-3-5-15(6-4-14)11-20(2)18(22)12-26-19(23)13-27-17-9-7-16(8-10-17)21(24)25/h3-10H,11-13H2,1-2H3
InChIKeyZZEVDINNEYLKEU-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.20
Rot. Bonds8

About [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132270) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132270
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCc1ccc(CN(C)C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-14-3-5-15(6-4-14)11-20(2)18(22)12-26-19(23)13-27-17-9-7-16(8-10-17)21(24)25/h3-10H,11-13H2,1-2H3
InChIKeyZZEVDINNEYLKEU-UHFFFAOYSA-N
XLogP3.20
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.20
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-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132270) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is Cc1ccc(CN(C)C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is ZZEVDINNEYLKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-14-3-5-15(6-4-14)11-20(2)18(22)12-26-19(23)13-27-17-9-7-16(8-10-17)21(24)25/h3-10H,11-13H2,1-2H3.
What are the key properties of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 388.45 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).