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

C15H12ClN3O7S — CID 4535791

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H12ClN3O7S/c16-10-6-5-9(7-13(10)27(17,24)25)15(21)26-8-14(20)18-11-3-1-2-4-12(11)19(22)23/h1-7H,8H2,(H,18,20)(H2,17,24,25)
InChIKeyMGLQLDIOQSBNSE-UHFFFAOYSA-N
MW413.80 g/mol
LogP1.69
Rot. Bonds6

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

[2-(2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 4535791) has the molecular formula C15H12ClN3O7S and a molecular weight of 413.80 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID4535791
Molecular FormulaC15H12ClN3O7S
Molecular Weight413.80 g/mol
Exact Mass413.01
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H12ClN3O7S/c16-10-6-5-9(7-13(10)27(17,24)25)15(21)26-8-14(20)18-11-3-1-2-4-12(11)19(22)23/h1-7H,8H2,(H,18,20)(H2,17,24,25)
InChIKeyMGLQLDIOQSBNSE-UHFFFAOYSA-N
XLogP1.69
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.80
LogP ≤ 51.69
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-(2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 4535791) is [2-(2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is MGLQLDIOQSBNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O7S/c16-10-6-5-9(7-13(10)27(17,24)25)15(21)26-8-14(20)18-11-3-1-2-4-12(11)19(22)23/h1-7H,8H2,(H,18,20)(H2,17,24,25).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-(2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 413.80 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 4535791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).