2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid

C11H15NO6S2 — CID 61454449

IUPAC2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid
SMILESCc1ccc(S(C)(=O)=O)cc1NS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C11H15NO6S2/c1-7-4-5-9(19(3,15)16)6-10(7)12-20(17,18)8(2)11(13)14/h4-6,8,12H,1-3H3,(H,13,14)
InChIKeyWQKHHVZXURHYII-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.61
Rot. Bonds5

About 2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid

2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid (PubChem CID 61454449) has the molecular formula C11H15NO6S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid
PubChem CID61454449
Molecular FormulaC11H15NO6S2
Molecular Weight321.38 g/mol
Exact Mass321.03
IUPAC Name2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid
SMILESCc1ccc(S(C)(=O)=O)cc1NS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C11H15NO6S2/c1-7-4-5-9(19(3,15)16)6-10(7)12-20(17,18)8(2)11(13)14/h4-6,8,12H,1-3H3,(H,13,14)
InChIKeyWQKHHVZXURHYII-UHFFFAOYSA-N
XLogP0.61
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-carbamoyl-2-methylphenyl)sulfamoyl]propanoic acid
CID 61454869
N-(2-hydroxy-5-methylsulfonylphenyl)propane-2-sulfonamide
CID 81434079
2-methyl-5-methylsulfonyl-N-(1-phenylethyl)aniline
CID 43685169
3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid
CID 61454859
2-(2-methyl-5-methylsulfonylanilino)-N,N-di(propan-2-yl)acetamide
CID 25353073
2-methyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117394355
3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117396460
N-(2-methyl-5-methylsulfonylphenyl)-3,3-diphenylpropanamide
CID 27990757
2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid
CID 119225437
2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid
CID 113445366
2-[(2-aminophenyl)sulfamoyl]propanoic acid
CID 61457996
2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 43703439

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid (CID 61454449) is 2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid is Cc1ccc(S(C)(=O)=O)cc1NS(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid?
The InChIKey is WQKHHVZXURHYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S2/c1-7-4-5-9(19(3,15)16)6-10(7)12-20(17,18)8(2)11(13)14/h4-6,8,12H,1-3H3,(H,13,14).
What are the key properties of 2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid?
2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid has a molecular weight of 321.38 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 61454449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).