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

C15H11ClF2N2O5S — CID 2389414

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C15H11ClF2N2O5S/c16-11-6-13(18)12(17)5-10(11)15(22)25-7-14(21)20-8-1-3-9(4-2-8)26(19,23)24/h1-6H,7H2,(H,20,21)(H2,19,23,24)
InChIKeyQMIRASOWZKPPQQ-UHFFFAOYSA-N
MW404.78 g/mol
LogP2.06
Rot. Bonds5

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

[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 2389414) has the molecular formula C15H11ClF2N2O5S and a molecular weight of 404.78 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID2389414
Molecular FormulaC15H11ClF2N2O5S
Molecular Weight404.78 g/mol
Exact Mass404.00
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C15H11ClF2N2O5S/c16-11-6-13(18)12(17)5-10(11)15(22)25-7-14(21)20-8-1-3-9(4-2-8)26(19,23)24/h1-6H,7H2,(H,20,21)(H2,19,23,24)
InChIKeyQMIRASOWZKPPQQ-UHFFFAOYSA-N
XLogP2.06
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate (CID 2389414) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is QMIRASOWZKPPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O5S/c16-11-6-13(18)12(17)5-10(11)15(22)25-7-14(21)20-8-1-3-9(4-2-8)26(19,23)24/h1-6H,7H2,(H,20,21)(H2,19,23,24).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 404.78 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2389414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).