4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid

C11H7BrClN3O4S — CID 116794818

IUPAC4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)Nc2ccnc(Cl)n2)c1
InChIInChI=1S/C11H7BrClN3O4S/c12-7-2-1-6(10(17)18)5-8(7)21(19,20)16-9-3-4-14-11(13)15-9/h1-5H,(H,17,18)(H,14,15,16)
InChIKeyJYWWJJBHHZFPHZ-UHFFFAOYSA-N
MW392.62 g/mol
LogP2.39
Rot. Bonds4

About 4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid

4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid (PubChem CID 116794818) has the molecular formula C11H7BrClN3O4S and a molecular weight of 392.62 g/mol. Its IUPAC name is 4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
PubChem CID116794818
Molecular FormulaC11H7BrClN3O4S
Molecular Weight392.62 g/mol
Exact Mass390.90
IUPAC Name4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)Nc2ccnc(Cl)n2)c1
InChIInChI=1S/C11H7BrClN3O4S/c12-7-2-1-6(10(17)18)5-8(7)21(19,20)16-9-3-4-14-11(13)15-9/h1-5H,(H,17,18)(H,14,15,16)
InChIKeyJYWWJJBHHZFPHZ-UHFFFAOYSA-N
XLogP2.39
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.62
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
CID 116794764
2-bromo-5-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
CID 116794837
2,5-dibromo-N-(2-chloropyrimidin-4-yl)-4-methylbenzenesulfonamide
CID 116795242
2-bromo-N-(2-chloropyrimidin-4-yl)-4-fluorobenzenesulfonamide
CID 116795250
2,5-dibromo-N-(2-chloropyrimidin-4-yl)thiophene-3-sulfonamide
CID 116798850
5-bromo-N-(2-chloropyrimidin-4-yl)-2-methylbenzenesulfonamide
CID 116795237
2-chloro-5-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
CID 116794803
4-bromo-3-[(3-methyl-2-pyridinyl)sulfamoyl]benzoic acid
CID 28828893
4-amino-N-(2-chloropyrimidin-4-yl)-2-fluorobenzenesulfonamide
CID 116794707
4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 28830112
2-amino-4-chloro-N-(2-chloropyrimidin-4-yl)benzenesulfonamide
CID 116794766
4-[(2-chloropyrimidin-4-yl)amino]benzoic acid
CID 51063735

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid (CID 116794818) is 4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid is O=C(O)c1ccc(Br)c(S(=O)(=O)Nc2ccnc(Cl)n2)c1.
What is the InChIKey of 4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid?
The InChIKey is JYWWJJBHHZFPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN3O4S/c12-7-2-1-6(10(17)18)5-8(7)21(19,20)16-9-3-4-14-11(13)15-9/h1-5H,(H,17,18)(H,14,15,16).
What are the key properties of 4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid?
4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid has a molecular weight of 392.62 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 116794818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).