3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide

C16H16BrFN2O6S — CID 155598054

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cc(F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C16H16BrFN2O6S/c1-26-5-4-19-16(23)11-7-10(18)8-12(15(11)22)20-27(24,25)14-6-9(17)2-3-13(14)21/h2-3,6-8,20-22H,4-5H2,1H3,(H,19,23)
InChIKeyNZIUPKWNZUPCBA-UHFFFAOYSA-N
MW463.28 g/mol
LogP2.18
Rot. Bonds7

About 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide (PubChem CID 155598054) has the molecular formula C16H16BrFN2O6S and a molecular weight of 463.28 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide
PubChem CID155598054
Molecular FormulaC16H16BrFN2O6S
Molecular Weight463.28 g/mol
Exact Mass461.99
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cc(F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C16H16BrFN2O6S/c1-26-5-4-19-16(23)11-7-10(18)8-12(15(11)22)20-27(24,25)14-6-9(17)2-3-13(14)21/h2-3,6-8,20-22H,4-5H2,1H3,(H,19,23)
InChIKeyNZIUPKWNZUPCBA-UHFFFAOYSA-N
XLogP2.18
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide (CID 155598054) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cc(F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide?
The InChIKey is NZIUPKWNZUPCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O6S/c1-26-5-4-19-16(23)11-7-10(18)8-12(15(11)22)20-27(24,25)14-6-9(17)2-3-13(14)21/h2-3,6-8,20-22H,4-5H2,1H3,(H,19,23).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide has a molecular weight of 463.28 g/mol, XLogP of 2.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 155598054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).