3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid

C12H8BrFN2O4S — CID 103777888

IUPAC3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)Nc2ccc(Br)nc2)c1
InChIInChI=1S/C12H8BrFN2O4S/c13-11-4-2-8(6-15-11)16-21(19,20)10-5-7(12(17)18)1-3-9(10)14/h1-6,16H,(H,17,18)
InChIKeyWLDYGSLHIZCFIG-UHFFFAOYSA-N
MW375.18 g/mol
LogP2.48
Rot. Bonds4

About 3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid

3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid (PubChem CID 103777888) has the molecular formula C12H8BrFN2O4S and a molecular weight of 375.18 g/mol. Its IUPAC name is 3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid
PubChem CID103777888
Molecular FormulaC12H8BrFN2O4S
Molecular Weight375.18 g/mol
Exact Mass373.94
IUPAC Name3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)Nc2ccc(Br)nc2)c1
InChIInChI=1S/C12H8BrFN2O4S/c13-11-4-2-8(6-15-11)16-21(19,20)10-5-7(12(17)18)1-3-9(10)14/h1-6,16H,(H,17,18)
InChIKeyWLDYGSLHIZCFIG-UHFFFAOYSA-N
XLogP2.48
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-(pyrimidin-5-ylsulfamoyl)benzoic acid
CID 104856668
N-(6-bromo-3-pyridinyl)-2-fluorobenzenesulfonamide
CID 103775603
3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
CID 83005612
N-(6-bromo-3-pyridinyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103223782
3-fluoro-4-(phenylsulfamoyl)benzoic acid
CID 79040936
3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid
CID 81452961
4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 2329150
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
N-(6-bromo-3-pyridinyl)-2,4,6-trichlorobenzenesulfonamide
CID 103775541
3-fluoro-4-(1,2-oxazol-4-ylsulfamoyl)benzoic acid
CID 79040867
6-bromo-N-(3,4-difluorophenyl)pyridine-3-carboxamide
CID 66462669
6-bromo-N-(3-bromo-4-fluorophenyl)pyridine-3-carboxamide
CID 115669904

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid (CID 103777888) is 3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)Nc2ccc(Br)nc2)c1.
What is the InChIKey of 3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid?
The InChIKey is WLDYGSLHIZCFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O4S/c13-11-4-2-8(6-15-11)16-21(19,20)10-5-7(12(17)18)1-3-9(10)14/h1-6,16H,(H,17,18).
What are the key properties of 3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid?
3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid has a molecular weight of 375.18 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 103777888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).