methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate

C14H21NO4S — CID 62004581

IUPACmethyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate
SMILESCCN(CCC(=O)OC)c1ccccc1S(=O)(=O)CC
InChIInChI=1S/C14H21NO4S/c1-4-15(11-10-14(16)19-3)12-8-6-7-9-13(12)20(17,18)5-2/h6-9H,4-5,10-11H2,1-3H3
InChIKeyJFGVAALJNFHBQZ-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.87
Rot. Bonds7

About methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate

methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate (PubChem CID 62004581) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate
PubChem CID62004581
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namemethyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate
SMILESCCN(CCC(=O)OC)c1ccccc1S(=O)(=O)CC
InChIInChI=1S/C14H21NO4S/c1-4-15(11-10-14(16)19-3)12-8-6-7-9-13(12)20(17,18)5-2/h6-9H,4-5,10-11H2,1-3H3
InChIKeyJFGVAALJNFHBQZ-UHFFFAOYSA-N
XLogP1.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate?
The IUPAC name of methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate (CID 62004581) is methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate.
What is the SMILES notation for methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate?
The canonical SMILES for methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate is CCN(CCC(=O)OC)c1ccccc1S(=O)(=O)CC.
What is the InChIKey of methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate?
The InChIKey is JFGVAALJNFHBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-15(11-10-14(16)19-3)12-8-6-7-9-13(12)20(17,18)5-2/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate?
methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate has a molecular weight of 299.39 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate is sourced from PubChem (CID 62004581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).