ethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate

C12H17NO5S — CID 174718262

IUPACethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate
SMILESCCOC(=O)C(CO)Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H17NO5S/c1-3-18-12(15)10(8-14)13-9-6-4-5-7-11(9)19(2,16)17/h4-7,10,13-14H,3,8H2,1-2H3
InChIKeyMIYNBLMQGGCYJI-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.43
Rot. Bonds6

About ethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate

ethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate (PubChem CID 174718262) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate
PubChem CID174718262
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Nameethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate
SMILESCCOC(=O)C(CO)Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H17NO5S/c1-3-18-12(15)10(8-14)13-9-6-4-5-7-11(9)19(2,16)17/h4-7,10,13-14H,3,8H2,1-2H3
InChIKeyMIYNBLMQGGCYJI-UHFFFAOYSA-N
XLogP0.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate?
The IUPAC name of ethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate (CID 174718262) is ethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate?
The canonical SMILES for ethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate is CCOC(=O)C(CO)Nc1ccccc1S(C)(=O)=O.
What is the InChIKey of ethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate?
The InChIKey is MIYNBLMQGGCYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-3-18-12(15)10(8-14)13-9-6-4-5-7-11(9)19(2,16)17/h4-7,10,13-14H,3,8H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate?
ethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate has a molecular weight of 287.34 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-(2-methylsulfonylanilino)propanoate is sourced from PubChem (CID 174718262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).