5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid

C16H12BrF2NO6S — CID 155597857

IUPAC5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid
SMILESO=C(O)c1c(O)c(NS(=O)(=O)c2cc(Br)cc(F)c2O)cc(C2CC2)c1F
InChIInChI=1S/C16H12BrF2NO6S/c17-7-3-9(18)14(21)11(4-7)27(25,26)20-10-5-8(6-1-2-6)13(19)12(15(10)22)16(23)24/h3-6,20-22H,1-2H2,(H,23,24)
InChIKeyAFOPJVFZPVJNRW-UHFFFAOYSA-N
MW464.24 g/mol
LogP3.51
Rot. Bonds5

About 5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid

5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid (PubChem CID 155597857) has the molecular formula C16H12BrF2NO6S and a molecular weight of 464.24 g/mol. Its IUPAC name is 5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid
PubChem CID155597857
Molecular FormulaC16H12BrF2NO6S
Molecular Weight464.24 g/mol
Exact Mass462.95
IUPAC Name5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid
SMILESO=C(O)c1c(O)c(NS(=O)(=O)c2cc(Br)cc(F)c2O)cc(C2CC2)c1F
InChIInChI=1S/C16H12BrF2NO6S/c17-7-3-9(18)14(21)11(4-7)27(25,26)20-10-5-8(6-1-2-6)13(19)12(15(10)22)16(23)24/h3-6,20-22H,1-2H2,(H,23,24)
InChIKeyAFOPJVFZPVJNRW-UHFFFAOYSA-N
XLogP3.51
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.24
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxy-N-methylbenzamide
CID 155569544
5-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 155597994
3-[(4-bromo-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235732
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 155598100
5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide
CID 167577592
4-bromo-2-fluoro-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 116527714
2-amino-4-bromo-6-fluorobenzoic acid
CID 67257607
2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 116527379
3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid
CID 68863143
5-bromo-N-(2-fluoro-4-phenylphenyl)-2-hydroxy-3-nitrobenzenesulfonamide
CID 146545716
2-[(2-bromophenyl)sulfonylamino]-6-fluorobenzoic acid
CID 43443122
4-bromo-2-fluoro-6-(methylamino)benzoic acid
CID 90040369

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid?
The IUPAC name of 5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid (CID 155597857) is 5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid.
What is the SMILES notation for 5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid?
The canonical SMILES for 5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid is O=C(O)c1c(O)c(NS(=O)(=O)c2cc(Br)cc(F)c2O)cc(C2CC2)c1F.
What is the InChIKey of 5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid?
The InChIKey is AFOPJVFZPVJNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO6S/c17-7-3-9(18)14(21)11(4-7)27(25,26)20-10-5-8(6-1-2-6)13(19)12(15(10)22)16(23)24/h3-6,20-22H,1-2H2,(H,23,24).
What are the key properties of 5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid?
5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid has a molecular weight of 464.24 g/mol, XLogP of 3.51, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid is sourced from PubChem (CID 155597857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).