2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid

C11H13NO6S — CID 107208815

IUPAC2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid
SMILESCOc1cc(NC(=O)CS(C)(=O)=O)ccc1C(=O)O
InChIInChI=1S/C11H13NO6S/c1-18-9-5-7(3-4-8(9)11(14)15)12-10(13)6-19(2,16)17/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyXKYISWVVQFJTHL-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.38
Rot. Bonds5

About 2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid

2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid (PubChem CID 107208815) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid
PubChem CID107208815
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid
SMILESCOc1cc(NC(=O)CS(C)(=O)=O)ccc1C(=O)O
InChIInChI=1S/C11H13NO6S/c1-18-9-5-7(3-4-8(9)11(14)15)12-10(13)6-19(2,16)17/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyXKYISWVVQFJTHL-UHFFFAOYSA-N
XLogP0.38
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
2-methoxy-4-(4-methoxypentanoylamino)benzoic acid
CID 107208767
4-(4-aminopentanoylamino)-2-methoxybenzoic acid
CID 107208189
2-methoxy-4-(pent-4-enoylamino)benzoic acid
CID 107208821
4-(3-aminopentanoylamino)-2-methoxybenzoic acid
CID 107208106
2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 107208127
2-methoxy-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid
CID 107208665
4-[(2-methylsulfonylacetyl)amino]benzoic acid
CID 60693118
4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid
CID 107208906
2-methoxy-4-[(4-methylbenzoyl)amino]benzoic acid
CID 107208693
2-methoxy-4-(propylsulfamoylamino)benzoic acid
CID 107208921
2-methoxy-4-(2,2,2-trifluoroethylcarbamoylamino)benzoic acid
CID 107208858

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid?
The IUPAC name of 2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid (CID 107208815) is 2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid?
The canonical SMILES for 2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid is COc1cc(NC(=O)CS(C)(=O)=O)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid?
The InChIKey is XKYISWVVQFJTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-18-9-5-7(3-4-8(9)11(14)15)12-10(13)6-19(2,16)17/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid?
2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid has a molecular weight of 287.29 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid is sourced from PubChem (CID 107208815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).