4-(methylsulfonylmethylamino)benzoic acid

C9H11NO4S — CID 22346223

IUPAC4-(methylsulfonylmethylamino)benzoic acid
SMILESCS(=O)(=O)CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H11NO4S/c1-15(13,14)6-10-8-4-2-7(3-5-8)9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKeyFKGJYRVGQZICNH-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.80
Rot. Bonds4

About 4-(methylsulfonylmethylamino)benzoic acid

4-(methylsulfonylmethylamino)benzoic acid (PubChem CID 22346223) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-(methylsulfonylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-(methylsulfonylmethylamino)benzoic acid
PubChem CID22346223
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name4-(methylsulfonylmethylamino)benzoic acid
SMILESCS(=O)(=O)CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H11NO4S/c1-15(13,14)6-10-8-4-2-7(3-5-8)9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKeyFKGJYRVGQZICNH-UHFFFAOYSA-N
XLogP0.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
4-[(2-methylsulfonylacetyl)amino]benzoic acid
CID 60693118
4-(2,3-dimethylbutylamino)benzoic acid
CID 64599150
sodium 4-(hydroxymethylamino)benzoic acid
CID 54612470
4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
CID 898305
bis(4-(ethylamino)benzoic acid);propane-1,3-diol
CID 175444404
4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206132
4-[3-(methylamino)propylamino]benzoic acid
CID 62232372
4-(2-acetamidoethylamino)benzoic acid
CID 62231212
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 106277914
4-[4-(benzylamino)phenyl]sulfonylbenzoic acid
CID 21178236
4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid
CID 62230699

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethylamino)benzoic acid?
The IUPAC name of 4-(methylsulfonylmethylamino)benzoic acid (CID 22346223) is 4-(methylsulfonylmethylamino)benzoic acid.
What is the SMILES notation for 4-(methylsulfonylmethylamino)benzoic acid?
The canonical SMILES for 4-(methylsulfonylmethylamino)benzoic acid is CS(=O)(=O)CNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(methylsulfonylmethylamino)benzoic acid?
The InChIKey is FKGJYRVGQZICNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-15(13,14)6-10-8-4-2-7(3-5-8)9(11)12/h2-5,10H,6H2,1H3,(H,11,12).
What are the key properties of 4-(methylsulfonylmethylamino)benzoic acid?
4-(methylsulfonylmethylamino)benzoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethylamino)benzoic acid is sourced from PubChem (CID 22346223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).