methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate

C13H20N2O5S — CID 107229626

IUPACmethyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C13H20N2O5S/c1-15(8-7-13(17)20-2)21(18,19)14-9-11-3-5-12(10-16)6-4-11/h3-6,14,16H,7-10H2,1-2H3
InChIKeyXHZIKKWZQPQTDU-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.01
Rot. Bonds8

About methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate

methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate (PubChem CID 107229626) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate
PubChem CID107229626
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Namemethyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C13H20N2O5S/c1-15(8-7-13(17)20-2)21(18,19)14-9-11-3-5-12(10-16)6-4-11/h3-6,14,16H,7-10H2,1-2H3
InChIKeyXHZIKKWZQPQTDU-UHFFFAOYSA-N
XLogP0.01
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate?
The IUPAC name of methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate (CID 107229626) is methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)NCc1ccc(CO)cc1.
What is the InChIKey of methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate?
The InChIKey is XHZIKKWZQPQTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-15(8-7-13(17)20-2)21(18,19)14-9-11-3-5-12(10-16)6-4-11/h3-6,14,16H,7-10H2,1-2H3.
What are the key properties of methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate?
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate has a molecular weight of 316.38 g/mol, XLogP of 0.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate is sourced from PubChem (CID 107229626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).