[2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

C19H25N3O6S — CID 7739338

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
SMILESCN(C(=O)CSCC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C19H25N3O6S/c1-21(15-7-3-2-4-8-15)18(24)12-29-13-19(25)28-11-17(23)20-14-6-5-9-16(10-14)22(26)27/h5-6,9-10,15H,2-4,7-8,11-13H2,1H3,(H,20,23)
InChIKeyHBRPSOUARMQXRV-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.60
Rot. Bonds9

About [2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

[2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7739338) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID7739338
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
SMILESCN(C(=O)CSCC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C19H25N3O6S/c1-21(15-7-3-2-4-8-15)18(24)12-29-13-19(25)28-11-17(23)20-14-6-5-9-16(10-14)22(26)27/h5-6,9-10,15H,2-4,7-8,11-13H2,1H3,(H,20,23)
InChIKeyHBRPSOUARMQXRV-UHFFFAOYSA-N
XLogP2.60
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.60
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-(4-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739342
[2-(3-methylanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739296
(2-anilino-2-oxoethyl) 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739318
[2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739312
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739332
N-cyclohexyl-N-methyl-2-[(Z)-[2-(3-nitroanilino)-2-oxoethylidene]amino]oxyacetamide
CID 7666500
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739333
[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3586914
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-naphthalen-2-ylacetamide
CID 8762225
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633461
[2-(3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916083

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (CID 7739338) is [2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is CN(C(=O)CSCC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is HBRPSOUARMQXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-21(15-7-3-2-4-8-15)18(24)12-29-13-19(25)28-11-17(23)20-14-6-5-9-16(10-14)22(26)27/h5-6,9-10,15H,2-4,7-8,11-13H2,1H3,(H,20,23).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
[2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 423.49 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7739338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).