3-(4-methylsulfonylanilino)benzoic acid

C14H13NO4S — CID 43453294

IUPAC3-(4-methylsulfonylanilino)benzoic acid
SMILESCS(=O)(=O)c1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C14H13NO4S/c1-20(18,19)13-7-5-11(6-8-13)15-12-4-2-3-10(9-12)14(16)17/h2-9,15H,1H3,(H,16,17)
InChIKeyGOZDGJLWCFWHFX-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.53
Rot. Bonds4

About 3-(4-methylsulfonylanilino)benzoic acid

3-(4-methylsulfonylanilino)benzoic acid (PubChem CID 43453294) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-(4-methylsulfonylanilino)benzoic acid.

Molecular Properties

Compound Name3-(4-methylsulfonylanilino)benzoic acid
PubChem CID43453294
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name3-(4-methylsulfonylanilino)benzoic acid
SMILESCS(=O)(=O)c1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C14H13NO4S/c1-20(18,19)13-7-5-11(6-8-13)15-12-4-2-3-10(9-12)14(16)17/h2-9,15H,1H3,(H,16,17)
InChIKeyGOZDGJLWCFWHFX-UHFFFAOYSA-N
XLogP2.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-acetylanilino)benzoic acid
CID 11184397
2-amino-5-(4-methylsulfonylanilino)benzoic acid
CID 60989498
3-[(methylsulfonimidoyl)amino]benzoic acid
CID 164648451
3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
CID 15450962
3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
4-(3-bromoanilino)benzoic acid
CID 55049149
2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563075
3-(3-chloro-4-fluoroanilino)benzoic acid
CID 82536192
3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 102823160
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid
CID 90375881
3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269699

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylanilino)benzoic acid?
The IUPAC name of 3-(4-methylsulfonylanilino)benzoic acid (CID 43453294) is 3-(4-methylsulfonylanilino)benzoic acid.
What is the SMILES notation for 3-(4-methylsulfonylanilino)benzoic acid?
The canonical SMILES for 3-(4-methylsulfonylanilino)benzoic acid is CS(=O)(=O)c1ccc(Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-(4-methylsulfonylanilino)benzoic acid?
The InChIKey is GOZDGJLWCFWHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-20(18,19)13-7-5-11(6-8-13)15-12-4-2-3-10(9-12)14(16)17/h2-9,15H,1H3,(H,16,17).
What are the key properties of 3-(4-methylsulfonylanilino)benzoic acid?
3-(4-methylsulfonylanilino)benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylanilino)benzoic acid is sourced from PubChem (CID 43453294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).