3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid

C13H18BrNO4S — CID 79568455

IUPAC3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
SMILESCCC(CC)NS(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C13H18BrNO4S/c1-4-9(5-2)15-20(18,19)10-6-11(13(16)17)8(3)12(14)7-10/h6-7,9,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyCROMNQGZPBVFPM-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.92
Rot. Bonds6

About 3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid

3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid (PubChem CID 79568455) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
PubChem CID79568455
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
SMILESCCC(CC)NS(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C13H18BrNO4S/c1-4-9(5-2)15-20(18,19)10-6-11(13(16)17)8(3)12(14)7-10/h6-7,9,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyCROMNQGZPBVFPM-UHFFFAOYSA-N
XLogP2.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
CID 79576120
3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 79576290
3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
CID 79567903
3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411
5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107216134
3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid
CID 79568305
3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120527
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid
CID 79567345
3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid
CID 106224172
2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid
CID 81426532
5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
CID 43498968
3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid
CID 79576098

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid (CID 79568455) is 3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid is CCC(CC)NS(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid?
The InChIKey is CROMNQGZPBVFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-4-9(5-2)15-20(18,19)10-6-11(13(16)17)8(3)12(14)7-10/h6-7,9,15H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid?
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid has a molecular weight of 364.26 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 79568455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).