3-methyl-5-(methylsulfamoyl)benzoic acid

C9H11NO4S — CID 165450547

IUPAC3-methyl-5-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C9H11NO4S/c1-6-3-7(9(11)12)5-8(4-6)15(13,14)10-2/h3-5,10H,1-2H3,(H,11,12)
InChIKeyLGHJMUQCNZWKBD-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.60
Rot. Bonds3

About 3-methyl-5-(methylsulfamoyl)benzoic acid

3-methyl-5-(methylsulfamoyl)benzoic acid (PubChem CID 165450547) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-methyl-5-(methylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-5-(methylsulfamoyl)benzoic acid
PubChem CID165450547
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name3-methyl-5-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C9H11NO4S/c1-6-3-7(9(11)12)5-8(4-6)15(13,14)10-2/h3-5,10H,1-2H3,(H,11,12)
InChIKeyLGHJMUQCNZWKBD-UHFFFAOYSA-N
XLogP0.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 58422303
5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride
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3-methyl-5-(methylcarbamoyl)benzoic acid
CID 147633553
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylsulfamoyl]-5-methylbenzoic acid
CID 167974119
3-methyl-5-[2-(2-methyl-3-pyridinyl)ethylsulfamoyl]benzoic acid
CID 166258388
3-methyl-5-[2-(6-methylpyrazin-2-yl)ethylsulfamoyl]benzoic acid
CID 167811320
3-(2-iodopropan-2-yl)-5-methylbenzoic acid
CID 142110478
2,3-difluoro-5-(methylsulfamoyl)benzoic acid
CID 68839247
3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid
CID 167779576
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
6-[(3,5-dimethylphenyl)sulfonylamino]naphthalene-2-carboxylic acid
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3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(methylsulfamoyl)benzoic acid?
The IUPAC name of 3-methyl-5-(methylsulfamoyl)benzoic acid (CID 165450547) is 3-methyl-5-(methylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-methyl-5-(methylsulfamoyl)benzoic acid?
The canonical SMILES for 3-methyl-5-(methylsulfamoyl)benzoic acid is CNS(=O)(=O)c1cc(C)cc(C(=O)O)c1.
What is the InChIKey of 3-methyl-5-(methylsulfamoyl)benzoic acid?
The InChIKey is LGHJMUQCNZWKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-6-3-7(9(11)12)5-8(4-6)15(13,14)10-2/h3-5,10H,1-2H3,(H,11,12).
What are the key properties of 3-methyl-5-(methylsulfamoyl)benzoic acid?
3-methyl-5-(methylsulfamoyl)benzoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(methylsulfamoyl)benzoic acid is sourced from PubChem (CID 165450547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).