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

C10H11NO5S — CID 60693118

IUPAC4-[(2-methylsulfonylacetyl)amino]benzoic acid
SMILESCS(=O)(=O)CC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H11NO5S/c1-17(15,16)6-9(12)11-8-4-2-7(3-5-8)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyNNUSFMGRLGNOHJ-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.37
Rot. Bonds4

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

4-[(2-methylsulfonylacetyl)amino]benzoic acid (PubChem CID 60693118) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 4-[(2-methylsulfonylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-methylsulfonylacetyl)amino]benzoic acid
PubChem CID60693118
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name4-[(2-methylsulfonylacetyl)amino]benzoic acid
SMILESCS(=O)(=O)CC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H11NO5S/c1-17(15,16)6-9(12)11-8-4-2-7(3-5-8)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyNNUSFMGRLGNOHJ-UHFFFAOYSA-N
XLogP0.37
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-aminophenyl)-2-methylsulfonylacetamide
CID 61025052
4-[[2-(diethylsulfamoyl)acetyl]amino]benzoic acid
CID 75428809
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-methylsulfonylacetamide
CID 77015312
N-(4-iodophenyl)-2-methylsulfonylacetamide
CID 47207302
N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide
CID 114299169
1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 115912899
4-(methylsulfonylmethylamino)benzoic acid
CID 22346223
4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206132
2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid
CID 107208815
4-[(2-cyanoacetyl)amino]benzoic acid
CID 857628
4-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid
CID 58392578
4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid
CID 119177738

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylsulfonylacetyl)amino]benzoic acid?
The IUPAC name of 4-[(2-methylsulfonylacetyl)amino]benzoic acid (CID 60693118) is 4-[(2-methylsulfonylacetyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-methylsulfonylacetyl)amino]benzoic acid?
The canonical SMILES for 4-[(2-methylsulfonylacetyl)amino]benzoic acid is CS(=O)(=O)CC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-methylsulfonylacetyl)amino]benzoic acid?
The InChIKey is NNUSFMGRLGNOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c1-17(15,16)6-9(12)11-8-4-2-7(3-5-8)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-[(2-methylsulfonylacetyl)amino]benzoic acid?
4-[(2-methylsulfonylacetyl)amino]benzoic acid has a molecular weight of 257.27 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylsulfonylacetyl)amino]benzoic acid is sourced from PubChem (CID 60693118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).