2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid

C11H15NO4S — CID 62627691

IUPAC2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1cccc(S(=O)(=O)N(C)C(C)C(=O)O)c1
InChIInChI=1S/C11H15NO4S/c1-8-5-4-6-10(7-8)17(15,16)12(3)9(2)11(13)14/h4-7,9H,1-3H3,(H,13,14)
InChIKeyJUACHRAAFWAQSV-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.09
Rot. Bonds4

About 2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid

2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 62627691) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid
PubChem CID62627691
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1cccc(S(=O)(=O)N(C)C(C)C(=O)O)c1
InChIInChI=1S/C11H15NO4S/c1-8-5-4-6-10(7-8)17(15,16)12(3)9(2)11(13)14/h4-7,9H,1-3H3,(H,13,14)
InChIKeyJUACHRAAFWAQSV-UHFFFAOYSA-N
XLogP1.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
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2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid
CID 18692796
(2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid
CID 67588339
2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
CID 107326361
2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid
CID 62626247
N-ethyl-N-methyl-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 134023630
N-(benzenesulfonyl)-N,3-dimethylbenzamide
CID 47276844
di(propan-2-yl)carbamic acid;1,3-xylene
CID 175568368
N-(3,5-dimethylphenyl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide
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3-acetyl-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43430441

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid (CID 62627691) is 2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid is Cc1cccc(S(=O)(=O)N(C)C(C)C(=O)O)c1.
What is the InChIKey of 2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is JUACHRAAFWAQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-8-5-4-6-10(7-8)17(15,16)12(3)9(2)11(13)14/h4-7,9H,1-3H3,(H,13,14).
What are the key properties of 2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid?
2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 62627691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).