methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate

C12H16N2O5S — CID 3245529

IUPACmethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C12H16N2O5S/c1-8(12(16)19-3)14-20(17,18)11-6-4-10(5-7-11)13-9(2)15/h4-8,14H,1-3H3,(H,13,15)
InChIKeyHODWEIKTSPELSJ-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.48
Rot. Bonds5

About methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate

methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 3245529) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID3245529
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Namemethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C12H16N2O5S/c1-8(12(16)19-3)14-20(17,18)11-6-4-10(5-7-11)13-9(2)15/h4-8,14H,1-3H3,(H,13,15)
InChIKeyHODWEIKTSPELSJ-UHFFFAOYSA-N
XLogP0.48
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 3245529) is methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is HODWEIKTSPELSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-8(12(16)19-3)14-20(17,18)11-6-4-10(5-7-11)13-9(2)15/h4-8,14H,1-3H3,(H,13,15).
What are the key properties of methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 300.34 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3245529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).