ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate

C16H14BrFN2O5S — CID 55573067

IUPACethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C16H14BrFN2O5S/c1-2-25-16(22)11-5-8-14(13(17)9-11)26(23,24)20-19-15(21)10-3-6-12(18)7-4-10/h3-9,20H,2H2,1H3,(H,19,21)
InChIKeyRAYLEFLTASLTAU-UHFFFAOYSA-N
MW445.27 g/mol
LogP2.39
Rot. Bonds6

About ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate

ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate (PubChem CID 55573067) has the molecular formula C16H14BrFN2O5S and a molecular weight of 445.27 g/mol. Its IUPAC name is ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate
PubChem CID55573067
Molecular FormulaC16H14BrFN2O5S
Molecular Weight445.27 g/mol
Exact Mass443.98
IUPAC Nameethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C16H14BrFN2O5S/c1-2-25-16(22)11-5-8-14(13(17)9-11)26(23,24)20-19-15(21)10-3-6-12(18)7-4-10/h3-9,20H,2H2,1H3,(H,19,21)
InChIKeyRAYLEFLTASLTAU-UHFFFAOYSA-N
XLogP2.39
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate?
The IUPAC name of ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate (CID 55573067) is ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccc(F)cc2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate?
The InChIKey is RAYLEFLTASLTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O5S/c1-2-25-16(22)11-5-8-14(13(17)9-11)26(23,24)20-19-15(21)10-3-6-12(18)7-4-10/h3-9,20H,2H2,1H3,(H,19,21).
What are the key properties of ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate?
ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate has a molecular weight of 445.27 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate is sourced from PubChem (CID 55573067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).