methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate

C12H17NO5S — CID 106954607

IUPACmethyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1cc(C)c(O)cc1C
InChIInChI=1S/C12H17NO5S/c1-7-6-11(14)8(2)5-10(7)13-19(16,17)9(3)12(15)18-4/h5-6,9,13-14H,1-4H3
InChIKeyPHZSHHMTVAHJPX-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.31
Rot. Bonds4

About methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate

methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate (PubChem CID 106954607) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate
PubChem CID106954607
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1cc(C)c(O)cc1C
InChIInChI=1S/C12H17NO5S/c1-7-6-11(14)8(2)5-10(7)13-19(16,17)9(3)12(15)18-4/h5-6,9,13-14H,1-4H3
InChIKeyPHZSHHMTVAHJPX-UHFFFAOYSA-N
XLogP1.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate
CID 54951259
1-hydroxy-2,5-dimethyl-4-(sulfamoylamino)benzene
CID 106954609
propan-2-yl N-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]carbamate
CID 106954584
methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
CID 61459081
methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
CID 61459272
ethyl N-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]carbamate
CID 106954598
N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide
CID 106831925
1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide
CID 106954583
4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 61458795
4-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880853
5-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 62072595
N-(4-hydroxy-2,5-dimethylphenyl)cyclopropanesulfonamide
CID 106831887

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate?
The IUPAC name of methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate (CID 106954607) is methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)Nc1cc(C)c(O)cc1C.
What is the InChIKey of methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate?
The InChIKey is PHZSHHMTVAHJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-7-6-11(14)8(2)5-10(7)13-19(16,17)9(3)12(15)18-4/h5-6,9,13-14H,1-4H3.
What are the key properties of methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate?
methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate has a molecular weight of 287.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate is sourced from PubChem (CID 106954607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).