2-[methyl(methylsulfonyl)amino]benzoic acid

C9H11NO4S — CID 655752

IUPAC2-[methyl(methylsulfonyl)amino]benzoic acid
SMILESCN(c1ccccc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H11NO4S/c1-10(15(2,13)14)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeyOXAJWSLXTCIFFP-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.78
Rot. Bonds3

About 2-[methyl(methylsulfonyl)amino]benzoic acid

2-[methyl(methylsulfonyl)amino]benzoic acid (PubChem CID 655752) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-[methyl(methylsulfonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl(methylsulfonyl)amino]benzoic acid
PubChem CID655752
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name2-[methyl(methylsulfonyl)amino]benzoic acid
SMILESCN(c1ccccc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H11NO4S/c1-10(15(2,13)14)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeyOXAJWSLXTCIFFP-UHFFFAOYSA-N
XLogP0.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(methylsulfonyl)amino]benzoic acid?
The IUPAC name of 2-[methyl(methylsulfonyl)amino]benzoic acid (CID 655752) is 2-[methyl(methylsulfonyl)amino]benzoic acid.
What is the SMILES notation for 2-[methyl(methylsulfonyl)amino]benzoic acid?
The canonical SMILES for 2-[methyl(methylsulfonyl)amino]benzoic acid is CN(c1ccccc1C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-[methyl(methylsulfonyl)amino]benzoic acid?
The InChIKey is OXAJWSLXTCIFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-10(15(2,13)14)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12).
What are the key properties of 2-[methyl(methylsulfonyl)amino]benzoic acid?
2-[methyl(methylsulfonyl)amino]benzoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(methylsulfonyl)amino]benzoic acid is sourced from PubChem (CID 655752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).