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

C22H25N3O6S — CID 24687718

IUPAC[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N3O6S/c1-3-12-24(13-20(26)23-19-7-5-4-6-16(19)2)21(27)14-31-22(28)15-32-18-10-8-17(9-11-18)25(29)30/h4-11H,3,12-15H2,1-2H3,(H,23,26)
InChIKeyNPWFDJMJJBFBSK-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.42
Rot. Bonds11

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

[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 24687718) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID24687718
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N3O6S/c1-3-12-24(13-20(26)23-19-7-5-4-6-16(19)2)21(27)14-31-22(28)15-32-18-10-8-17(9-11-18)25(29)30/h4-11H,3,12-15H2,1-2H3,(H,23,26)
InChIKeyNPWFDJMJJBFBSK-UHFFFAOYSA-N
XLogP3.42
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.42
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-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(2-methylphenyl)sulfanylacetate
CID 2434543
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132044
[2-[Methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132270
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132297
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352664
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687965
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24980097
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 24982840
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 25163125
[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132223
[2-[Methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132269

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 24687718) is [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is NPWFDJMJJBFBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-3-12-24(13-20(26)23-19-7-5-4-6-16(19)2)21(27)14-31-22(28)15-32-18-10-8-17(9-11-18)25(29)30/h4-11H,3,12-15H2,1-2H3,(H,23,26).
What are the key properties of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 459.52 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24687718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).