methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate

C13H15NO5S — CID 61458959

IUPACmethyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1ccccc1C#CCO
InChIInChI=1S/C13H15NO5S/c1-10(13(16)19-2)20(17,18)14-12-8-4-3-6-11(12)7-5-9-15/h3-4,6,8,10,14-15H,9H2,1-2H3
InChIKeyHXFXXCHSWNDPJR-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.33
Rot. Bonds4

About methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate

methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate (PubChem CID 61458959) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
PubChem CID61458959
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Namemethyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1ccccc1C#CCO
InChIInChI=1S/C13H15NO5S/c1-10(13(16)19-2)20(17,18)14-12-8-4-3-6-11(12)7-5-9-15/h3-4,6,8,10,14-15H,9H2,1-2H3
InChIKeyHXFXXCHSWNDPJR-UHFFFAOYSA-N
XLogP0.33
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 ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
CID 61459081
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpropane-2-sulfonamide
CID 55232619
3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816371
[2-(3-hydroxyprop-1-ynyl)phenyl]urea
CID 60803594
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 60813404
methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
CID 61459272
N-[2-(3-hydroxyprop-1-ynyl)phenyl]propanamide
CID 60800142
2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline
CID 114812041
5-ethyl-N-[2-(3-hydroxyprop-1-ynyl)phenyl]thiophene-2-sulfonamide
CID 61454327
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybenzamide
CID 60802229
N-[2-(3-hydroxyprop-1-ynyl)phenyl]butanamide
CID 60800145
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 60803097

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate?
The IUPAC name of methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate (CID 61458959) is methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate?
The canonical SMILES for methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)Nc1ccccc1C#CCO.
What is the InChIKey of methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate?
The InChIKey is HXFXXCHSWNDPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-10(13(16)19-2)20(17,18)14-12-8-4-3-6-11(12)7-5-9-15/h3-4,6,8,10,14-15H,9H2,1-2H3.
What are the key properties of methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate?
methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate has a molecular weight of 297.33 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate is sourced from PubChem (CID 61458959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).