methyl 2-(2-methylsulfonylanilino)butanoate

C12H17NO4S — CID 113292467

IUPACmethyl 2-(2-methylsulfonylanilino)butanoate
SMILESCCC(Nc1ccccc1S(C)(=O)=O)C(=O)OC
InChIInChI=1S/C12H17NO4S/c1-4-9(12(14)17-2)13-10-7-5-6-8-11(10)18(3,15)16/h5-9,13H,4H2,1-3H3
InChIKeyVUSJHCXPWIIREC-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.45
Rot. Bonds5

About methyl 2-(2-methylsulfonylanilino)butanoate

methyl 2-(2-methylsulfonylanilino)butanoate (PubChem CID 113292467) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 2-(2-methylsulfonylanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-methylsulfonylanilino)butanoate
PubChem CID113292467
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 2-(2-methylsulfonylanilino)butanoate
SMILESCCC(Nc1ccccc1S(C)(=O)=O)C(=O)OC
InChIInChI=1S/C12H17NO4S/c1-4-9(12(14)17-2)13-10-7-5-6-8-11(10)18(3,15)16/h5-9,13H,4H2,1-3H3
InChIKeyVUSJHCXPWIIREC-UHFFFAOYSA-N
XLogP1.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-ethylsulfonylanilino)butanoate
CID 115352923
methyl 2-(2-tert-butylanilino)butanoate
CID 113292387
methyl 2-[2-(ethylsulfamoyl)anilino]-3-hydroxypropanoate
CID 62004727
methyl 2-(3-fluoro-2-methylanilino)butanoate
CID 79118150
2-(2-methylsulfonylanilino)-3-phenylpropanoic acid
CID 70086717
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate
CID 107240144
methyl 2-(4-methylsulfonylanilino)butanoate
CID 113292297
methyl (2R)-2-anilinobutanoate
CID 51891380
methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate
CID 115352467
2-(2-methylsulfonylanilino)propanamide
CID 43402598
methyl N-(2-methylsulfonylphenyl)carbamate
CID 117062831
ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 22307253

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylsulfonylanilino)butanoate?
The IUPAC name of methyl 2-(2-methylsulfonylanilino)butanoate (CID 113292467) is methyl 2-(2-methylsulfonylanilino)butanoate.
What is the SMILES notation for methyl 2-(2-methylsulfonylanilino)butanoate?
The canonical SMILES for methyl 2-(2-methylsulfonylanilino)butanoate is CCC(Nc1ccccc1S(C)(=O)=O)C(=O)OC.
What is the InChIKey of methyl 2-(2-methylsulfonylanilino)butanoate?
The InChIKey is VUSJHCXPWIIREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-9(12(14)17-2)13-10-7-5-6-8-11(10)18(3,15)16/h5-9,13H,4H2,1-3H3.
What are the key properties of methyl 2-(2-methylsulfonylanilino)butanoate?
methyl 2-(2-methylsulfonylanilino)butanoate has a molecular weight of 271.34 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylsulfonylanilino)butanoate is sourced from PubChem (CID 113292467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).