[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate

C14H13Cl3N4O5S — CID 55701304

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
SMILESCn1cc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cn1
InChIInChI=1S/C14H13Cl3N4O5S/c1-21-6-8(4-18-21)27(24,25)19-5-14(23)26-7-13(22)20-12-3-10(16)9(15)2-11(12)17/h2-4,6,19H,5,7H2,1H3,(H,20,22)
InChIKeyGVDJVYOHVYAHRK-UHFFFAOYSA-N
MW455.71 g/mol
LogP1.84
Rot. Bonds7

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate (PubChem CID 55701304) has the molecular formula C14H13Cl3N4O5S and a molecular weight of 455.71 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
PubChem CID55701304
Molecular FormulaC14H13Cl3N4O5S
Molecular Weight455.71 g/mol
Exact Mass453.97
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
SMILESCn1cc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cn1
InChIInChI=1S/C14H13Cl3N4O5S/c1-21-6-8(4-18-21)27(24,25)19-5-14(23)26-7-13(22)20-12-3-10(16)9(15)2-11(12)17/h2-4,6,19H,5,7H2,1H3,(H,20,22)
InChIKeyGVDJVYOHVYAHRK-UHFFFAOYSA-N
XLogP1.84
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.71
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate (CID 55701304) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate is Cn1cc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cn1.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate?
The InChIKey is GVDJVYOHVYAHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N4O5S/c1-21-6-8(4-18-21)27(24,25)19-5-14(23)26-7-13(22)20-12-3-10(16)9(15)2-11(12)17/h2-4,6,19H,5,7H2,1H3,(H,20,22).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate has a molecular weight of 455.71 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate is sourced from PubChem (CID 55701304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).