methyl 4-(4-methylsulfonylanilino)butanoate

C12H17NO4S — CID 43216471

IUPACmethyl 4-(4-methylsulfonylanilino)butanoate
SMILESCOC(=O)CCCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO4S/c1-17-12(14)4-3-9-13-10-5-7-11(8-6-10)18(2,15)16/h5-8,13H,3-4,9H2,1-2H3
InChIKeyOYAYMZMRAJIJLM-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.46
Rot. Bonds6

About methyl 4-(4-methylsulfonylanilino)butanoate

methyl 4-(4-methylsulfonylanilino)butanoate (PubChem CID 43216471) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 4-(4-methylsulfonylanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-methylsulfonylanilino)butanoate
PubChem CID43216471
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 4-(4-methylsulfonylanilino)butanoate
SMILESCOC(=O)CCCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO4S/c1-17-12(14)4-3-9-13-10-5-7-11(8-6-10)18(2,15)16/h5-8,13H,3-4,9H2,1-2H3
InChIKeyOYAYMZMRAJIJLM-UHFFFAOYSA-N
XLogP1.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.46
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

ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
CID 60782665
methyl 4-[4-(dimethylamino)anilino]butanoate
CID 43617051
methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate
CID 74762740
N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine
CID 115201713
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
4-methylsulfonyl-N-nonylaniline
CID 43129285
methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896
N-(3-methylbut-3-enyl)-4-methylsulfonylaniline
CID 114471944
3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
CID 67905414
methyl 4-(4-hexylanilino)butanoate
CID 142177665

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylsulfonylanilino)butanoate?
The IUPAC name of methyl 4-(4-methylsulfonylanilino)butanoate (CID 43216471) is methyl 4-(4-methylsulfonylanilino)butanoate.
What is the SMILES notation for methyl 4-(4-methylsulfonylanilino)butanoate?
The canonical SMILES for methyl 4-(4-methylsulfonylanilino)butanoate is COC(=O)CCCNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-(4-methylsulfonylanilino)butanoate?
The InChIKey is OYAYMZMRAJIJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-17-12(14)4-3-9-13-10-5-7-11(8-6-10)18(2,15)16/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of methyl 4-(4-methylsulfonylanilino)butanoate?
methyl 4-(4-methylsulfonylanilino)butanoate has a molecular weight of 271.34 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylsulfonylanilino)butanoate is sourced from PubChem (CID 43216471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).