2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate

C13H19NO5S — CID 65381863

IUPAC2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate
SMILESCOc1ccc(S(N)(=O)=O)cc1CC(=O)OCC(C)C
InChIInChI=1S/C13H19NO5S/c1-9(2)8-19-13(15)7-10-6-11(20(14,16)17)4-5-12(10)18-3/h4-6,9H,7-8H2,1-3H3,(H2,14,16,17)
InChIKeyYNMCETOHUMORLK-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.08
Rot. Bonds6

About 2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate

2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate (PubChem CID 65381863) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate
PubChem CID65381863
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate
SMILESCOc1ccc(S(N)(=O)=O)cc1CC(=O)OCC(C)C
InChIInChI=1S/C13H19NO5S/c1-9(2)8-19-13(15)7-10-6-11(20(14,16)17)4-5-12(10)18-3/h4-6,9H,7-8H2,1-3H3,(H2,14,16,17)
InChIKeyYNMCETOHUMORLK-UHFFFAOYSA-N
XLogP1.08
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate?
The IUPAC name of 2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate (CID 65381863) is 2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate.
What is the SMILES notation for 2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate?
The canonical SMILES for 2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate is COc1ccc(S(N)(=O)=O)cc1CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate?
The InChIKey is YNMCETOHUMORLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9(2)8-19-13(15)7-10-6-11(20(14,16)17)4-5-12(10)18-3/h4-6,9H,7-8H2,1-3H3,(H2,14,16,17).
What are the key properties of 2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate?
2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate has a molecular weight of 301.36 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate is sourced from PubChem (CID 65381863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).