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

C14H12BrFN2O5S — CID 155597881

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1cc(F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C14H12BrFN2O5S/c1-17-14(21)9-5-8(16)6-10(13(9)20)18-24(22,23)12-4-7(15)2-3-11(12)19/h2-6,18-20H,1H3,(H,17,21)
InChIKeySGPUBKXQELDRDG-UHFFFAOYSA-N
MW419.23 g/mol
LogP2.16
Rot. Bonds4

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

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide (PubChem CID 155597881) has the molecular formula C14H12BrFN2O5S and a molecular weight of 419.23 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide
PubChem CID155597881
Molecular FormulaC14H12BrFN2O5S
Molecular Weight419.23 g/mol
Exact Mass417.96
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1cc(F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C14H12BrFN2O5S/c1-17-14(21)9-5-8(16)6-10(13(9)20)18-24(22,23)12-4-7(15)2-3-11(12)19/h2-6,18-20H,1H3,(H,17,21)
InChIKeySGPUBKXQELDRDG-UHFFFAOYSA-N
XLogP2.16
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methylbenzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide (CID 155597881) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide is CNC(=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-methylbenzamide?
The InChIKey is SGPUBKXQELDRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O5S/c1-17-14(21)9-5-8(16)6-10(13(9)20)18-24(22,23)12-4-7(15)2-3-11(12)19/h2-6,18-20H,1H3,(H,17,21).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide has a molecular weight of 419.23 g/mol, XLogP of 2.16, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 155597881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).