[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

C18H19N3O5S — CID 7883850

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCN(C)c1ccc(NC(=O)COC(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O5S/c1-20(2)14-9-7-13(8-10-14)19-17(22)11-26-18(23)12-27-16-6-4-3-5-15(16)21(24)25/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyMLEZOXSMESGMLH-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.93
Rot. Bonds8

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 7883850) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID7883850
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCN(C)c1ccc(NC(=O)COC(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O5S/c1-20(2)14-9-7-13(8-10-14)19-17(22)11-26-18(23)12-27-16-6-4-3-5-15(16)21(24)25/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyMLEZOXSMESGMLH-UHFFFAOYSA-N
XLogP2.93
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992506
[2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992397
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992469
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992231
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992380
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992229
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992392
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992311
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992429
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992120
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7990688

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (CID 7883850) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is CN(C)c1ccc(NC(=O)COC(=O)CSc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is MLEZOXSMESGMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-20(2)14-9-7-13(8-10-14)19-17(22)11-26-18(23)12-27-16-6-4-3-5-15(16)21(24)25/h3-10H,11-12H2,1-2H3,(H,19,22).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 389.43 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7883850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).