2,4-dimethyl-5-sulfamoylbenzoic acid

C9H11NO4S — CID 16776875

IUPAC2,4-dimethyl-5-sulfamoylbenzoic acid
SMILESCc1cc(C)c(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C9H11NO4S/c1-5-3-6(2)8(15(10,13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)
InChIKeyNKIVRTVICDLGDU-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.65
Rot. Bonds2

About 2,4-dimethyl-5-sulfamoylbenzoic acid

2,4-dimethyl-5-sulfamoylbenzoic acid (PubChem CID 16776875) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2,4-dimethyl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-sulfamoylbenzoic acid
PubChem CID16776875
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name2,4-dimethyl-5-sulfamoylbenzoic acid
SMILESCc1cc(C)c(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C9H11NO4S/c1-5-3-6(2)8(15(10,13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)
InChIKeyNKIVRTVICDLGDU-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

4-(4-Aminosulfonylphenyl)benzoic acid
CID 53426278
4-[4-(4-Sulfamoylphenyl)benzoyl]benzoic acid
CID 12938307
4-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 122194782
2-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 156011232
2-[4-(4-Sulfamoylphenyl)benzoyl]benzoic acid
CID 156013742
3-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 156021783
3-Methyl-2-sulfamoylbenzoic acid
CID 53400789
4-Methyl-3-sulfamoylbenzoic acid
CID 239585
5-(Chlorosulfonyl)-2-methylbenzoic acid
CID 308449
1,2-Benzenedicarboxylic acid, 4-sulfo-, ammonium salt (1:1)
CID 103334
4-Sulfophthalic acid triammonium salt
CID 14122560
3-(Chlorosulfonyl)-4-methylbenzoic acid
CID 241859

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-sulfamoylbenzoic acid?
The IUPAC name of 2,4-dimethyl-5-sulfamoylbenzoic acid (CID 16776875) is 2,4-dimethyl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-sulfamoylbenzoic acid?
The canonical SMILES for 2,4-dimethyl-5-sulfamoylbenzoic acid is Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-sulfamoylbenzoic acid?
The InChIKey is NKIVRTVICDLGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-5-3-6(2)8(15(10,13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H2,10,13,14).
What are the key properties of 2,4-dimethyl-5-sulfamoylbenzoic acid?
2,4-dimethyl-5-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 2,4-dimethyl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 16776875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).