[2-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate

C15H12ClN3O7S — CID 2454503

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12ClN3O7S/c16-9-1-6-13(19(22)23)12(7-9)15(21)26-8-14(20)18-10-2-4-11(5-3-10)27(17,24)25/h1-7H,8H2,(H,18,20)(H2,17,24,25)
InChIKeyPQXHMDWVSQGEGS-UHFFFAOYSA-N
MW413.80 g/mol
LogP1.69
Rot. Bonds6

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate (PubChem CID 2454503) has the molecular formula C15H12ClN3O7S and a molecular weight of 413.80 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate
PubChem CID2454503
Molecular FormulaC15H12ClN3O7S
Molecular Weight413.80 g/mol
Exact Mass413.01
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12ClN3O7S/c16-9-1-6-13(19(22)23)12(7-9)15(21)26-8-14(20)18-10-2-4-11(5-3-10)27(17,24)25/h1-7H,8H2,(H,18,20)(H2,17,24,25)
InChIKeyPQXHMDWVSQGEGS-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-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate (CID 2454503) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is PQXHMDWVSQGEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O7S/c16-9-1-6-13(19(22)23)12(7-9)15(21)26-8-14(20)18-10-2-4-11(5-3-10)27(17,24)25/h1-7H,8H2,(H,18,20)(H2,17,24,25).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate 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-oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 2454503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).