5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid

C12H16N2O6S — CID 115412131

IUPAC5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
SMILESCOc1ccc(NC(=O)NCCS(C)(=O)=O)c(C(=O)O)c1
InChIInChI=1S/C12H16N2O6S/c1-20-8-3-4-10(9(7-8)11(15)16)14-12(17)13-5-6-21(2,18)19/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyASKGGRCYXSKGDK-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.56
Rot. Bonds6

About 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid

5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid (PubChem CID 115412131) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
PubChem CID115412131
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
SMILESCOc1ccc(NC(=O)NCCS(C)(=O)=O)c(C(=O)O)c1
InChIInChI=1S/C12H16N2O6S/c1-20-8-3-4-10(9(7-8)11(15)16)14-12(17)13-5-6-21(2,18)19/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyASKGGRCYXSKGDK-UHFFFAOYSA-N
XLogP0.56
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61406140
2-(butylcarbamoylamino)-5-methoxybenzoic acid
CID 115411198
5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid
CID 106191120
2-(cyclopropylmethylcarbamoylamino)-5-methoxybenzoic acid
CID 113305078
4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122087871
5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 115412279
5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340540
5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 115411509
4-methoxy-2-(pentylcarbamoylamino)benzoic acid
CID 115412008
2-hydroxy-5-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206291
4-methoxy-2-(4-methoxybutylcarbamoylamino)benzoic acid
CID 115412206
5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340545

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid?
The IUPAC name of 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid (CID 115412131) is 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid is COc1ccc(NC(=O)NCCS(C)(=O)=O)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid?
The InChIKey is ASKGGRCYXSKGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-20-8-3-4-10(9(7-8)11(15)16)14-12(17)13-5-6-21(2,18)19/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid?
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid has a molecular weight of 316.34 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 115412131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).