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

C11H14N2O6S — CID 61406140

IUPAC5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
SMILESCS(=O)(=O)CCNC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C11H14N2O6S/c1-20(18,19)5-4-12-11(17)13-9-3-2-7(14)6-8(9)10(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)(H2,12,13,17)
InChIKeyZTLXFQLBTXABCW-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.26
Rot. Bonds5

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

5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid (PubChem CID 61406140) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
PubChem CID61406140
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
SMILESCS(=O)(=O)CCNC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C11H14N2O6S/c1-20(18,19)5-4-12-11(17)13-9-3-2-7(14)6-8(9)10(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)(H2,12,13,17)
InChIKeyZTLXFQLBTXABCW-UHFFFAOYSA-N
XLogP0.26
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 115412131
2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 61405753
2-hydroxy-5-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206291
2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid
CID 61406098
2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 62636191
5-hydroxy-2-(methanesulfonamido)benzoic acid
CID 61406346
5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340540
5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340545
2-(3-acetamidopropanoylamino)-5-hydroxybenzoic acid
CID 61405990
4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206132
5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62119591
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid?
The IUPAC name of 5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid (CID 61406140) is 5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid is CS(=O)(=O)CCNC(=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid?
The InChIKey is ZTLXFQLBTXABCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-20(18,19)5-4-12-11(17)13-9-3-2-7(14)6-8(9)10(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)(H2,12,13,17).
What are the key properties of 5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid?
5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid has a molecular weight of 302.31 g/mol, XLogP of 0.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61406140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).