[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

C15H11Cl2N3O7S — CID 4211487

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H11Cl2N3O7S/c16-9-2-4-11(12(6-9)20(23)24)19-14(21)7-27-15(22)8-1-3-10(17)13(5-8)28(18,25)26/h1-6H,7H2,(H,19,21)(H2,18,25,26)
InChIKeyLEQLGQZXETUELF-UHFFFAOYSA-N
MW448.24 g/mol
LogP2.34
Rot. Bonds6

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 4211487) has the molecular formula C15H11Cl2N3O7S and a molecular weight of 448.24 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID4211487
Molecular FormulaC15H11Cl2N3O7S
Molecular Weight448.24 g/mol
Exact Mass446.97
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H11Cl2N3O7S/c16-9-2-4-11(12(6-9)20(23)24)19-14(21)7-27-15(22)8-1-3-10(17)13(5-8)28(18,25)26/h1-6H,7H2,(H,19,21)(H2,18,25,26)
InChIKeyLEQLGQZXETUELF-UHFFFAOYSA-N
XLogP2.34
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 4211487) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is LEQLGQZXETUELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O7S/c16-9-2-4-11(12(6-9)20(23)24)19-14(21)7-27-15(22)8-1-3-10(17)13(5-8)28(18,25)26/h1-6H,7H2,(H,19,21)(H2,18,25,26).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 448.24 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 4211487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).