2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid

C18H14BrFN2O5S — CID 87659715

IUPAC2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid
SMILESNC(=O)c1ccc(F)cc1Br.O=S(=O)(O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C11H9NO4S.C7H5BrFNO/c13-17(14,15)10-6-7-11(12-8-10)16-9-4-2-1-3-5-9;8-6-3-4(9)1-2-5(6)7(10)11/h1-8H,(H,13,14,15);1-3H,(H2,10,11)
InChIKeyMVWBXVVRUKTUMA-UHFFFAOYSA-N
MW469.29 g/mol
LogP3.81
Rot. Bonds4

About 2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid

2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid (PubChem CID 87659715) has the molecular formula C18H14BrFN2O5S and a molecular weight of 469.29 g/mol. Its IUPAC name is 2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid.

Molecular Properties

Compound Name2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid
PubChem CID87659715
Molecular FormulaC18H14BrFN2O5S
Molecular Weight469.29 g/mol
Exact Mass467.98
IUPAC Name2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid
SMILESNC(=O)c1ccc(F)cc1Br.O=S(=O)(O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C11H9NO4S.C7H5BrFNO/c13-17(14,15)10-6-7-11(12-8-10)16-9-4-2-1-3-5-9;8-6-3-4(9)1-2-5(6)7(10)11/h1-8H,(H,13,14,15);1-3H,(H2,10,11)
InChIKeyMVWBXVVRUKTUMA-UHFFFAOYSA-N
XLogP3.81
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid
CID 87659996
2,4-dichlorobenzamide;6-phenoxypyridine-3-sulfonic acid
CID 87659609
sodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide
CID 25002003
6-(4-carbamoyl-3-fluorophenoxy)pyridine-3-sulfonyl chloride
CID 115928135
2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid
CID 87306082
2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate
CID 175254582
6-(2-bromo-4-fluorophenoxy)pyridine-3-carboxylic acid
CID 16784195
2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid
CID 87831780
2-fluoro-4-[(5-fluoro-2-pyridinyl)oxy]benzoic acid
CID 107677466
2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid
CID 87658965
2-bromo-4-fluorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87831163
2-bromo-4-fluoro-N-(2-phenoxyphenyl)benzamide
CID 55386883

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid?
The IUPAC name of 2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid (CID 87659715) is 2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid.
What is the SMILES notation for 2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid?
The canonical SMILES for 2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid is NC(=O)c1ccc(F)cc1Br.O=S(=O)(O)c1ccc(Oc2ccccc2)nc1.
What is the InChIKey of 2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid?
The InChIKey is MVWBXVVRUKTUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S.C7H5BrFNO/c13-17(14,15)10-6-7-11(12-8-10)16-9-4-2-1-3-5-9;8-6-3-4(9)1-2-5(6)7(10)11/h1-8H,(H,13,14,15);1-3H,(H2,10,11).
What are the key properties of 2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid?
2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid has a molecular weight of 469.29 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid is sourced from PubChem (CID 87659715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).