2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid

C12H15NO5S — CID 104517637

IUPAC2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid
SMILESCc1cccc(NC(=O)C(C)S(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-7-5-4-6-9(10(7)12(15)16)13-11(14)8(2)19(3,17)18/h4-6,8H,1-3H3,(H,13,14)(H,15,16)
InChIKeyJDYSITVUAJBQIZ-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.06
Rot. Bonds4

About 2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid

2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid (PubChem CID 104517637) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid
PubChem CID104517637
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid
SMILESCc1cccc(NC(=O)C(C)S(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-7-5-4-6-9(10(7)12(15)16)13-11(14)8(2)19(3,17)18/h4-6,8H,1-3H3,(H,13,14)(H,15,16)
InChIKeyJDYSITVUAJBQIZ-UHFFFAOYSA-N
XLogP1.06
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-6-methylbenzoic acid
CID 2801400
2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid
CID 113303927
N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide
CID 104519330
(2S)-N-(2,5-dimethylphenyl)-2-methylsulfonylpropanamide
CID 94024925
N-(2-cyano-3-fluorophenyl)-2-methylsulfonylpropanamide
CID 113234246
2-methyl-6-(sulfamoylamino)benzoic acid
CID 114958898
N-(5-amino-2-methylphenyl)-2-methylsulfonylpropanamide
CID 61024834
2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid
CID 113478026
(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
CID 104521958
2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid
CID 82180446
2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid
CID 65042747
2-methylsulfonyl-N-[2-(propylamino)phenyl]propanamide
CID 102562893

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid?
The IUPAC name of 2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid (CID 104517637) is 2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid.
What is the SMILES notation for 2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid?
The canonical SMILES for 2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid is Cc1cccc(NC(=O)C(C)S(C)(=O)=O)c1C(=O)O.
What is the InChIKey of 2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid?
The InChIKey is JDYSITVUAJBQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-7-5-4-6-9(10(7)12(15)16)13-11(14)8(2)19(3,17)18/h4-6,8H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid?
2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid has a molecular weight of 285.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid is sourced from PubChem (CID 104517637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).