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

C12H13NO5S — CID 61456773

IUPACmethyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)Nc1cccc(C#CCO)c1
InChIInChI=1S/C12H13NO5S/c1-18-12(15)9-19(16,17)13-11-6-2-4-10(8-11)5-3-7-14/h2,4,6,8,13-14H,7,9H2,1H3
InChIKeyFJOUCJCXKBSOIW-UHFFFAOYSA-N
MW283.31 g/mol
LogP-0.05
Rot. Bonds4

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

methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate (PubChem CID 61456773) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate
PubChem CID61456773
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)Nc1cccc(C#CCO)c1
InChIInChI=1S/C12H13NO5S/c1-18-12(15)9-19(16,17)13-11-6-2-4-10(8-11)5-3-7-14/h2,4,6,8,13-14H,7,9H2,1H3
InChIKeyFJOUCJCXKBSOIW-UHFFFAOYSA-N
XLogP-0.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-0.05
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 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
CID 61457345
methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458598
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61459097
methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate
CID 61456844
methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate
CID 61456845
3-[3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811667
3-[3-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811666
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate
CID 107579194
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 60812914
methyl 2-[(3-formylphenyl)sulfamoyl]acetate
CID 106913056
methyl 2-[[3-(methylaminomethyl)phenyl]sulfamoyl]acetate
CID 55124931
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
CID 63334333

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate?
The IUPAC name of methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate (CID 61456773) is methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate.
What is the SMILES notation for methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate?
The canonical SMILES for methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate is COC(=O)CS(=O)(=O)Nc1cccc(C#CCO)c1.
What is the InChIKey of methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate?
The InChIKey is FJOUCJCXKBSOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-18-12(15)9-19(16,17)13-11-6-2-4-10(8-11)5-3-7-14/h2,4,6,8,13-14H,7,9H2,1H3.
What are the key properties of methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate?
methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate has a molecular weight of 283.31 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate is sourced from PubChem (CID 61456773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).