3,4-dimethyl-5-(methylsulfamoyl)benzoic acid

C10H13NO4S — CID 4830454

IUPAC3,4-dimethyl-5-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C10H13NO4S/c1-6-4-8(10(12)13)5-9(7(6)2)16(14,15)11-3/h4-5,11H,1-3H3,(H,12,13)
InChIKeyIVNQORQYNHQZTP-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.91
Rot. Bonds3

About 3,4-dimethyl-5-(methylsulfamoyl)benzoic acid

3,4-dimethyl-5-(methylsulfamoyl)benzoic acid (PubChem CID 4830454) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 3,4-dimethyl-5-(methylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(methylsulfamoyl)benzoic acid
PubChem CID4830454
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name3,4-dimethyl-5-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C10H13NO4S/c1-6-4-8(10(12)13)5-9(7(6)2)16(14,15)11-3/h4-5,11H,1-3H3,(H,12,13)
InChIKeyIVNQORQYNHQZTP-UHFFFAOYSA-N
XLogP0.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(methylsulfamoyl)benzoic acid?
The IUPAC name of 3,4-dimethyl-5-(methylsulfamoyl)benzoic acid (CID 4830454) is 3,4-dimethyl-5-(methylsulfamoyl)benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(methylsulfamoyl)benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(methylsulfamoyl)benzoic acid is CNS(=O)(=O)c1cc(C(=O)O)cc(C)c1C.
What is the InChIKey of 3,4-dimethyl-5-(methylsulfamoyl)benzoic acid?
The InChIKey is IVNQORQYNHQZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-6-4-8(10(12)13)5-9(7(6)2)16(14,15)11-3/h4-5,11H,1-3H3,(H,12,13).
What are the key properties of 3,4-dimethyl-5-(methylsulfamoyl)benzoic acid?
3,4-dimethyl-5-(methylsulfamoyl)benzoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(methylsulfamoyl)benzoic acid is sourced from PubChem (CID 4830454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).