3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid

C13H11BrN2O4S — CID 103907841

IUPAC3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
SMILESCc1nc(Br)ccc1NS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H11BrN2O4S/c1-8-11(5-6-12(14)15-8)16-21(19,20)10-4-2-3-9(7-10)13(17)18/h2-7,16H,1H3,(H,17,18)
InChIKeyPJWVRRXNMOPSHW-UHFFFAOYSA-N
MW371.21 g/mol
LogP2.65
Rot. Bonds4

About 3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid

3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid (PubChem CID 103907841) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
PubChem CID103907841
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
SMILESCc1nc(Br)ccc1NS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H11BrN2O4S/c1-8-11(5-6-12(14)15-8)16-21(19,20)10-4-2-3-9(7-10)13(17)18/h2-7,16H,1H3,(H,17,18)
InChIKeyPJWVRRXNMOPSHW-UHFFFAOYSA-N
XLogP2.65
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 52.65
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

3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid
CID 43715694
4-acetyl-N-(6-bromo-2-methyl-3-pyridinyl)benzenesulfonamide
CID 103907893
3-[(3-methyl-4-pyridinyl)sulfamoyl]benzoic acid
CID 63672038
3-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid
CID 8504645
3-[(2-chloro-5-methylphenyl)sulfamoyl]benzoic acid
CID 103768285
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid
CID 25043576
3-[(5-methyl-2-pyridinyl)sulfamoyl]benzoic acid
CID 2542050
3-acetyl-N-(2-bromo-4-methylphenyl)benzenesulfonamide
CID 26979454
3-[[2-(hydroxymethyl)phenyl]sulfamoyl]benzoic acid
CID 43218183
3-(hydroxysulfamoyl)benzoic acid
CID 10727486
3-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29287537

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid (CID 103907841) is 3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid is Cc1nc(Br)ccc1NS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid?
The InChIKey is PJWVRRXNMOPSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-8-11(5-6-12(14)15-8)16-21(19,20)10-4-2-3-9(7-10)13(17)18/h2-7,16H,1H3,(H,17,18).
What are the key properties of 3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid?
3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid has a molecular weight of 371.21 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 103907841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).