4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid

C12H11BrN2O5S — CID 114362880

IUPAC4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid
SMILESCc1coc(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2Br)n1
InChIInChI=1S/C12H11BrN2O5S/c1-6-3-8(11(16)17)4-9(10(6)13)21(18,19)15-12-14-7(2)5-20-12/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyCZJFLFFLOVUBQJ-UHFFFAOYSA-N
MW375.20 g/mol
LogP2.55
Rot. Bonds4

About 4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid

4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid (PubChem CID 114362880) has the molecular formula C12H11BrN2O5S and a molecular weight of 375.20 g/mol. Its IUPAC name is 4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid
PubChem CID114362880
Molecular FormulaC12H11BrN2O5S
Molecular Weight375.20 g/mol
Exact Mass373.96
IUPAC Name4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid
SMILESCc1coc(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2Br)n1
InChIInChI=1S/C12H11BrN2O5S/c1-6-3-8(11(16)17)4-9(10(6)13)21(18,19)15-12-14-7(2)5-20-12/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyCZJFLFFLOVUBQJ-UHFFFAOYSA-N
XLogP2.55
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid
CID 114362874
4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid
CID 114362746
4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid
CID 114362735
4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid
CID 114362541
4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 104654364
4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 114362175
4-bromo-3-(2-hydroxypentylsulfamoyl)-5-methylbenzoic acid
CID 114362852
3-amino-5-chloro-2-methyl-N-(4-methyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 114380301
4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
CID 114362436
4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid
CID 114362508
3,4-dimethyl-5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 4847731

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid (CID 114362880) is 4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid is Cc1coc(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2Br)n1.
What is the InChIKey of 4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid?
The InChIKey is CZJFLFFLOVUBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5S/c1-6-3-8(11(16)17)4-9(10(6)13)21(18,19)15-12-14-7(2)5-20-12/h3-5H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid?
4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid has a molecular weight of 375.20 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 114362880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).