methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate

C14H17NO5S — CID 61459081

IUPACmethyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1cc(C#CCO)ccc1C
InChIInChI=1S/C14H17NO5S/c1-10-6-7-12(5-4-8-16)9-13(10)15-21(18,19)11(2)14(17)20-3/h6-7,9,11,15-16H,8H2,1-3H3
InChIKeyLYFMNWIBILRNFD-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.64
Rot. Bonds4

About methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate

methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate (PubChem CID 61459081) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
PubChem CID61459081
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1cc(C#CCO)ccc1C
InChIInChI=1S/C14H17NO5S/c1-10-6-7-12(5-4-8-16)9-13(10)15-21(18,19)11(2)14(17)20-3/h6-7,9,11,15-16H,8H2,1-3H3
InChIKeyLYFMNWIBILRNFD-UHFFFAOYSA-N
XLogP0.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.64
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-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
CID 61459272
methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate
CID 61456845
methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458959
methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate
CID 106954607
methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate
CID 61456844
3-[4-methoxy-3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811863
5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide
CID 65311317
4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 61454068
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide
CID 60805079
methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61497994
methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
CID 169485443
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 65310862

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate?
The IUPAC name of methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate (CID 61459081) is methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate?
The canonical SMILES for methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)Nc1cc(C#CCO)ccc1C.
What is the InChIKey of methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate?
The InChIKey is LYFMNWIBILRNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10-6-7-12(5-4-8-16)9-13(10)15-21(18,19)11(2)14(17)20-3/h6-7,9,11,15-16H,8H2,1-3H3.
What are the key properties of methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate?
methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate has a molecular weight of 311.36 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate is sourced from PubChem (CID 61459081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).