[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate

C17H13Cl3N2O5S — CID 55463488

IUPAC[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)OC(C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C17H13Cl3N2O5S/c1-8(16(23)21-14-7-12(19)11(18)6-13(14)20)27-17(24)10-5-9(28-2)3-4-15(10)22(25)26/h3-8H,1-2H3,(H,21,23)
InChIKeyWNPFJSOJJLBPQV-UHFFFAOYSA-N
MW463.73 g/mol
LogP5.46
Rot. Bonds6

About [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate (PubChem CID 55463488) has the molecular formula C17H13Cl3N2O5S and a molecular weight of 463.73 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate
PubChem CID55463488
Molecular FormulaC17H13Cl3N2O5S
Molecular Weight463.73 g/mol
Exact Mass461.96
IUPAC Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)OC(C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C17H13Cl3N2O5S/c1-8(16(23)21-14-7-12(19)11(18)6-13(14)20)27-17(24)10-5-9(28-2)3-4-15(10)22(25)26/h3-8H,1-2H3,(H,21,23)
InChIKeyWNPFJSOJJLBPQV-UHFFFAOYSA-N
XLogP5.46
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.73
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608689
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
CID 3501692
2-(2-nitrophenoxy)-N-(2,4,5-trichlorophenyl)propanamide
CID 4943784
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 42968560
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 4572506
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787396
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate
CID 2602567
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 2602552
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793128
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate?
The IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate (CID 55463488) is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate?
The canonical SMILES for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate is CSc1ccc([N+](=O)[O-])c(C(=O)OC(C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate?
The InChIKey is WNPFJSOJJLBPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O5S/c1-8(16(23)21-14-7-12(19)11(18)6-13(14)20)27-17(24)10-5-9(28-2)3-4-15(10)22(25)26/h3-8H,1-2H3,(H,21,23).
What are the key properties of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate?
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate has a molecular weight of 463.73 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate is sourced from PubChem (CID 55463488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).