2,6-dimethyl-3-sulfamoylbenzoic acid

C9H11NO4S — CID 68677835

IUPAC2,6-dimethyl-3-sulfamoylbenzoic acid
SMILESCc1ccc(S(N)(=O)=O)c(C)c1C(=O)O
InChIInChI=1S/C9H11NO4S/c1-5-3-4-7(15(10,13)14)6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)
InChIKeyRTFULVGIEXRQPN-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.65
Rot. Bonds2

About 2,6-dimethyl-3-sulfamoylbenzoic acid

2,6-dimethyl-3-sulfamoylbenzoic acid (PubChem CID 68677835) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2,6-dimethyl-3-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-3-sulfamoylbenzoic acid
PubChem CID68677835
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name2,6-dimethyl-3-sulfamoylbenzoic acid
SMILESCc1ccc(S(N)(=O)=O)c(C)c1C(=O)O
InChIInChI=1S/C9H11NO4S/c1-5-3-4-7(15(10,13)14)6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)
InChIKeyRTFULVGIEXRQPN-UHFFFAOYSA-N
XLogP0.65
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethyl-6-sulfobenzoic acid
CID 53400818
2,6-dimethyl-3-sulfamoylbenzenesulfonic acid
CID 174875522
2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid
CID 20505965
2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid
CID 167706684
2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid
CID 126811914
2-methyl-4-sulfamoylthiophene-3-carboxylic acid
CID 159930645
2,4-dimethyl-3-nitrobenzenesulfonamide
CID 118990328
3-(hydroxymethyl)-2,6-dimethylbenzoic acid
CID 58543757
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311
(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid
CID 43137804
2-fluoro-6-methyl-3-methylsulfonylbenzamide
CID 123693486
4-fluoro-2,3-dimethylbenzenesulfonamide
CID 119014167

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-sulfamoylbenzoic acid?
The IUPAC name of 2,6-dimethyl-3-sulfamoylbenzoic acid (CID 68677835) is 2,6-dimethyl-3-sulfamoylbenzoic acid.
What is the SMILES notation for 2,6-dimethyl-3-sulfamoylbenzoic acid?
The canonical SMILES for 2,6-dimethyl-3-sulfamoylbenzoic acid is Cc1ccc(S(N)(=O)=O)c(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-3-sulfamoylbenzoic acid?
The InChIKey is RTFULVGIEXRQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-5-3-4-7(15(10,13)14)6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H2,10,13,14).
What are the key properties of 2,6-dimethyl-3-sulfamoylbenzoic acid?
2,6-dimethyl-3-sulfamoylbenzoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-sulfamoylbenzoic acid is sourced from PubChem (CID 68677835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).