2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid

C12H17NO5S — CID 61457886

IUPAC2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid
SMILESCC(c1ccccc1O)N(C)S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C12H17NO5S/c1-8(10-6-4-5-7-11(10)14)13(3)19(17,18)9(2)12(15)16/h4-9,14H,1-3H3,(H,15,16)
InChIKeyNGJUQXIKGRXCMD-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.19
Rot. Bonds5

About 2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid

2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid (PubChem CID 61457886) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid
PubChem CID61457886
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid
SMILESCC(c1ccccc1O)N(C)S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C12H17NO5S/c1-8(10-6-4-5-7-11(10)14)13(3)19(17,18)9(2)12(15)16/h4-9,14H,1-3H3,(H,15,16)
InChIKeyNGJUQXIKGRXCMD-UHFFFAOYSA-N
XLogP1.19
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-hydroxyphenyl)ethyl]-N,3-dimethylbutane-1-sulfonamide
CID 63857517
N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide
CID 63242780
2-[(1R)-1-[methyl(propan-2-yl)amino]ethyl]phenol
CID 101104323
N-[1-(2-hydroxyphenyl)ethyl]-N-methylazepane-1-sulfonamide
CID 61043938
N-[1-(2-hydroxyphenyl)ethyl]-N,1,2-trimethylimidazole-4-sulfonamide
CID 62061772
1-cyclohexyl-N-[1-(2-hydroxyphenyl)ethyl]-N-methylmethanesulfonamide
CID 61453739
3-bromo-N-[1-(2-hydroxyphenyl)ethyl]-N-methylthiophene-2-sulfonamide
CID 61457823
methyl N-[1-(2-hydroxyphenyl)ethyl]-N-methylcarbamate
CID 61044422
2-hydroxy-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61042835
2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-phenylacetamide
CID 60953156
(E)-N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 61044170
2-[benzyl(ethyl)sulfamoyl]propanoic acid
CID 54947324

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid?
The IUPAC name of 2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid (CID 61457886) is 2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid is CC(c1ccccc1O)N(C)S(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid?
The InChIKey is NGJUQXIKGRXCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-8(10-6-4-5-7-11(10)14)13(3)19(17,18)9(2)12(15)16/h4-9,14H,1-3H3,(H,15,16).
What are the key properties of 2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid?
2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyphenyl)ethyl-methylsulfamoyl]propanoic acid is sourced from PubChem (CID 61457886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).