methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate

C13H15NO5S — CID 61456844

IUPACmethyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)Nc1ccc(C#CCO)cc1C
InChIInChI=1S/C13H15NO5S/c1-10-8-11(4-3-7-15)5-6-12(10)14-20(17,18)9-13(16)19-2/h5-6,8,14-15H,7,9H2,1-2H3
InChIKeyBECXILGUPNHHDZ-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.25
Rot. Bonds4

About methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate

methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate (PubChem CID 61456844) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate
PubChem CID61456844
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Namemethyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)Nc1ccc(C#CCO)cc1C
InChIInChI=1S/C13H15NO5S/c1-10-8-11(4-3-7-15)5-6-12(10)14-20(17,18)9-13(16)19-2/h5-6,8,14-15H,7,9H2,1-2H3
InChIKeyBECXILGUPNHHDZ-UHFFFAOYSA-N
XLogP0.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate?
The IUPAC name of methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate (CID 61456844) is methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate.
What is the SMILES notation for methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate?
The canonical SMILES for methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate is COC(=O)CS(=O)(=O)Nc1ccc(C#CCO)cc1C.
What is the InChIKey of methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate?
The InChIKey is BECXILGUPNHHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-10-8-11(4-3-7-15)5-6-12(10)14-20(17,18)9-13(16)19-2/h5-6,8,14-15H,7,9H2,1-2H3.
What are the key properties of methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate?
methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate has a molecular weight of 297.33 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate is sourced from PubChem (CID 61456844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).