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

C15H14BrFN2O6S — CID 155597958

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1cc(F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C15H14BrFN2O6S/c16-8-1-2-12(21)13(5-8)26(24,25)19-11-7-9(17)6-10(14(11)22)15(23)18-3-4-20/h1-2,5-7,19-22H,3-4H2,(H,18,23)
InChIKeyYYFABLUADWLKJD-UHFFFAOYSA-N
MW449.25 g/mol
LogP1.52
Rot. Bonds6

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

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide (PubChem CID 155597958) has the molecular formula C15H14BrFN2O6S and a molecular weight of 449.25 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide
PubChem CID155597958
Molecular FormulaC15H14BrFN2O6S
Molecular Weight449.25 g/mol
Exact Mass447.97
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1cc(F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C15H14BrFN2O6S/c16-8-1-2-12(21)13(5-8)26(24,25)19-11-7-9(17)6-10(14(11)22)15(23)18-3-4-20/h1-2,5-7,19-22H,3-4H2,(H,18,23)
InChIKeyYYFABLUADWLKJD-UHFFFAOYSA-N
XLogP1.52
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide
CID 167611731
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide
CID 155597881
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide
CID 155598088
5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 67742481
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 155598084
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide
CID 167543270
5-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 155597994
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 155598100
2,3,4-trihydroxy-N-(2-hydroxyethyl)benzamide
CID 141183916
3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide
CID 167540743
5-bromo-2-hydroxy-N-methylbenzenesulfonamide
CID 169108659
5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide
CID 155597983

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide (CID 155597958) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide is O=C(NCCO)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-hydroxyethyl)benzamide?
The InChIKey is YYFABLUADWLKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O6S/c16-8-1-2-12(21)13(5-8)26(24,25)19-11-7-9(17)6-10(14(11)22)15(23)18-3-4-20/h1-2,5-7,19-22H,3-4H2,(H,18,23).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide has a molecular weight of 449.25 g/mol, XLogP of 1.52, 6 rotatable bonds, 5 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-hydroxyethyl)benzamide is sourced from PubChem (CID 155597958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).