methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate

C14H21NO4S — CID 60782665

IUPACmethyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
SMILESCOC(=O)CCCNC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO4S/c1-11(15-10-4-5-14(16)19-2)12-6-8-13(9-7-12)20(3,17)18/h6-9,11,15H,4-5,10H2,1-3H3
InChIKeyVTYLSDFLYPVIDL-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.69
Rot. Bonds7

About methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate

methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate (PubChem CID 60782665) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
PubChem CID60782665
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namemethyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
SMILESCOC(=O)CCCNC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO4S/c1-11(15-10-4-5-14(16)19-2)12-6-8-13(9-7-12)20(3,17)18/h6-9,11,15H,4-5,10H2,1-3H3
InChIKeyVTYLSDFLYPVIDL-UHFFFAOYSA-N
XLogP1.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81355699
methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
CID 81355093
N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 43207436
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
N,N-dimethyl-3-[1-(4-methylsulfonylphenyl)ethylamino]propanamide
CID 60925806
3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
CID 115704386
methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
CID 23503081
methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate
CID 123256147
5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine
CID 104926336
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
methyl 3-[1-(4-methylphenyl)ethylamino]propanoate
CID 43139755
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate?
The IUPAC name of methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate (CID 60782665) is methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate.
What is the SMILES notation for methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate?
The canonical SMILES for methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate is COC(=O)CCCNC(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate?
The InChIKey is VTYLSDFLYPVIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11(15-10-4-5-14(16)19-2)12-6-8-13(9-7-12)20(3,17)18/h6-9,11,15H,4-5,10H2,1-3H3.
What are the key properties of methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate?
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate has a molecular weight of 299.39 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate is sourced from PubChem (CID 60782665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).