ethyl 3-amino-2-(benzenesulfonyl)propanoate

C11H15NO4S — CID 141028039

IUPACethyl 3-amino-2-(benzenesulfonyl)propanoate
SMILESCCOC(=O)C(CN)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H15NO4S/c1-2-16-11(13)10(8-12)17(14,15)9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3
InChIKeyGQUGEIWKCCHERS-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.35
Rot. Bonds5

About ethyl 3-amino-2-(benzenesulfonyl)propanoate

ethyl 3-amino-2-(benzenesulfonyl)propanoate (PubChem CID 141028039) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is ethyl 3-amino-2-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(benzenesulfonyl)propanoate
PubChem CID141028039
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Nameethyl 3-amino-2-(benzenesulfonyl)propanoate
SMILESCCOC(=O)C(CN)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H15NO4S/c1-2-16-11(13)10(8-12)17(14,15)9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3
InChIKeyGQUGEIWKCCHERS-UHFFFAOYSA-N
XLogP0.35
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(benzenesulfonyl)propanoate?
The IUPAC name of ethyl 3-amino-2-(benzenesulfonyl)propanoate (CID 141028039) is ethyl 3-amino-2-(benzenesulfonyl)propanoate.
What is the SMILES notation for ethyl 3-amino-2-(benzenesulfonyl)propanoate?
The canonical SMILES for ethyl 3-amino-2-(benzenesulfonyl)propanoate is CCOC(=O)C(CN)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-amino-2-(benzenesulfonyl)propanoate?
The InChIKey is GQUGEIWKCCHERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-2-16-11(13)10(8-12)17(14,15)9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3.
What are the key properties of ethyl 3-amino-2-(benzenesulfonyl)propanoate?
ethyl 3-amino-2-(benzenesulfonyl)propanoate has a molecular weight of 257.31 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(benzenesulfonyl)propanoate is sourced from PubChem (CID 141028039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).