methyl 3-(4-ethylsulfonylanilino)butanoate

C13H19NO4S — CID 114283860

IUPACmethyl 3-(4-ethylsulfonylanilino)butanoate
SMILESCCS(=O)(=O)c1ccc(NC(C)CC(=O)OC)cc1
InChIInChI=1S/C13H19NO4S/c1-4-19(16,17)12-7-5-11(6-8-12)14-10(2)9-13(15)18-3/h5-8,10,14H,4,9H2,1-3H3
InChIKeyCZTXNUKGRWTECO-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.84
Rot. Bonds6

About methyl 3-(4-ethylsulfonylanilino)butanoate

methyl 3-(4-ethylsulfonylanilino)butanoate (PubChem CID 114283860) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 3-(4-ethylsulfonylanilino)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-ethylsulfonylanilino)butanoate
PubChem CID114283860
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 3-(4-ethylsulfonylanilino)butanoate
SMILESCCS(=O)(=O)c1ccc(NC(C)CC(=O)OC)cc1
InChIInChI=1S/C13H19NO4S/c1-4-19(16,17)12-7-5-11(6-8-12)14-10(2)9-13(15)18-3/h5-8,10,14H,4,9H2,1-3H3
InChIKeyCZTXNUKGRWTECO-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

4-ethylsulfonyl-N-(1-methoxypropan-2-yl)aniline
CID 43453355
methyl 3-(4-ethylanilino)butanoate
CID 43536763
2-(4-ethylsulfonylanilino)propan-1-ol
CID 43500287
methyl (3R)-3-anilinobutanoate
CID 11333008
methyl 3-(4-propan-2-yloxyanilino)butanoate
CID 43536837
4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630538
(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
CID 94161069
4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline
CID 113486521
methyl 3-(4-ethyl-3-methylanilino)butanoate
CID 113357607
(2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol
CID 79246558
N-(3-ethylpentan-2-yl)-4-ethylsulfonylaniline
CID 63838875
3-(4-ethylsulfonylanilino)-4-methoxybutan-1-ol
CID 106157556

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethylsulfonylanilino)butanoate?
The IUPAC name of methyl 3-(4-ethylsulfonylanilino)butanoate (CID 114283860) is methyl 3-(4-ethylsulfonylanilino)butanoate.
What is the SMILES notation for methyl 3-(4-ethylsulfonylanilino)butanoate?
The canonical SMILES for methyl 3-(4-ethylsulfonylanilino)butanoate is CCS(=O)(=O)c1ccc(NC(C)CC(=O)OC)cc1.
What is the InChIKey of methyl 3-(4-ethylsulfonylanilino)butanoate?
The InChIKey is CZTXNUKGRWTECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-19(16,17)12-7-5-11(6-8-12)14-10(2)9-13(15)18-3/h5-8,10,14H,4,9H2,1-3H3.
What are the key properties of methyl 3-(4-ethylsulfonylanilino)butanoate?
methyl 3-(4-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 3-(4-ethylsulfonylanilino)butanoate is sourced from PubChem (CID 114283860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).