3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid

C12H10BrN3O4S — CID 81465963

IUPAC3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C12H10BrN3O4S/c13-8-2-4-11(15-6-8)16-21(19,20)10-3-1-7(12(17)18)5-9(10)14/h1-6H,14H2,(H,15,16)(H,17,18)
InChIKeyPAMXLQKLBPFFOE-UHFFFAOYSA-N
MW372.20 g/mol
LogP1.93
Rot. Bonds4

About 3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid

3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid (PubChem CID 81465963) has the molecular formula C12H10BrN3O4S and a molecular weight of 372.20 g/mol. Its IUPAC name is 3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid
PubChem CID81465963
Molecular FormulaC12H10BrN3O4S
Molecular Weight372.20 g/mol
Exact Mass370.96
IUPAC Name3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C12H10BrN3O4S/c13-8-2-4-11(15-6-8)16-21(19,20)10-3-1-7(12(17)18)5-9(10)14/h1-6H,14H2,(H,15,16)(H,17,18)
InChIKeyPAMXLQKLBPFFOE-UHFFFAOYSA-N
XLogP1.93
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(5-bromo-2-pyridinyl)-4-chlorobenzenesulfonamide
CID 43114317
3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid
CID 81452961
3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
CID 116794764
3-amino-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzoic acid
CID 81471487
5-bromo-4-[(5-bromo-2-pyridinyl)sulfamoyl]furan-2-carboxylic acid
CID 62803639
4-amino-N-(5-bromo-2-pyridinyl)-2-chlorobenzenesulfonamide
CID 43114331
3-amino-N-(5-bromo-2-pyridinyl)-2,5-dimethylbenzenesulfonamide
CID 79889062
3-amino-2-bromo-N-(5-bromo-2-pyridinyl)-5-chlorobenzenesulfonamide
CID 62955473
4-amino-N-(5-bromo-2-pyridinyl)-2-methoxybenzenesulfonamide
CID 43258667
5-amino-N-(5-bromo-2-pyridinyl)-2-methoxy-4-methylbenzenesulfonamide
CID 79961728
5-amino-N-(5-bromo-2-pyridinyl)-2,3-difluorobenzenesulfonamide
CID 65023326
3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 81470973

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid (CID 81465963) is 3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid is Nc1cc(C(=O)O)ccc1S(=O)(=O)Nc1ccc(Br)cn1.
What is the InChIKey of 3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid?
The InChIKey is PAMXLQKLBPFFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O4S/c13-8-2-4-11(15-6-8)16-21(19,20)10-3-1-7(12(17)18)5-9(10)14/h1-6H,14H2,(H,15,16)(H,17,18).
What are the key properties of 3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid?
3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid has a molecular weight of 372.20 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81465963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).