methyl 2-(2-ethylsulfonylanilino)butanoate

C13H19NO4S — CID 115352923

IUPACmethyl 2-(2-ethylsulfonylanilino)butanoate
SMILESCCC(Nc1ccccc1S(=O)(=O)CC)C(=O)OC
InChIInChI=1S/C13H19NO4S/c1-4-10(13(15)18-3)14-11-8-6-7-9-12(11)19(16,17)5-2/h6-10,14H,4-5H2,1-3H3
InChIKeyUMZOMKUTYKFPBP-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.84
Rot. Bonds6

About methyl 2-(2-ethylsulfonylanilino)butanoate

methyl 2-(2-ethylsulfonylanilino)butanoate (PubChem CID 115352923) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 2-(2-ethylsulfonylanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-ethylsulfonylanilino)butanoate
PubChem CID115352923
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 2-(2-ethylsulfonylanilino)butanoate
SMILESCCC(Nc1ccccc1S(=O)(=O)CC)C(=O)OC
InChIInChI=1S/C13H19NO4S/c1-4-10(13(15)18-3)14-11-8-6-7-9-12(11)19(16,17)5-2/h6-10,14H,4-5H2,1-3H3
InChIKeyUMZOMKUTYKFPBP-UHFFFAOYSA-N
XLogP1.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-methylsulfonylanilino)butanoate
CID 113292467
methyl 2-(2-tert-butylanilino)butanoate
CID 113292387
methyl 2-[2-(ethylsulfamoyl)anilino]-3-hydroxypropanoate
CID 62004727
2-(2-ethylsulfonylanilino)-3-methoxypropan-1-ol
CID 106186517
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate
CID 107240144
methyl (2R)-2-anilinobutanoate
CID 51891380
methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate
CID 115352467
2-(2-ethylsulfonylanilino)-N-methylpropanamide
CID 54950934
methyl 2-(3-fluoro-2-methylanilino)butanoate
CID 79118150
2-ethylsulfonyl-N-(3-methylbutan-2-yl)aniline
CID 43453587
4-amino-N-(2-ethylsulfonylphenyl)-3-methoxybutanamide
CID 103154459
2-bromo-N-(2-ethylsulfonylphenyl)butanamide
CID 62856138

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethylsulfonylanilino)butanoate?
The IUPAC name of methyl 2-(2-ethylsulfonylanilino)butanoate (CID 115352923) is methyl 2-(2-ethylsulfonylanilino)butanoate.
What is the SMILES notation for methyl 2-(2-ethylsulfonylanilino)butanoate?
The canonical SMILES for methyl 2-(2-ethylsulfonylanilino)butanoate is CCC(Nc1ccccc1S(=O)(=O)CC)C(=O)OC.
What is the InChIKey of methyl 2-(2-ethylsulfonylanilino)butanoate?
The InChIKey is UMZOMKUTYKFPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-10(13(15)18-3)14-11-8-6-7-9-12(11)19(16,17)5-2/h6-10,14H,4-5H2,1-3H3.
What are the key properties of methyl 2-(2-ethylsulfonylanilino)butanoate?
methyl 2-(2-ethylsulfonylanilino)butanoate has a molecular weight of 285.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethylsulfonylanilino)butanoate is sourced from PubChem (CID 115352923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).