ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate

C13H17F2NO4S — CID 64579141

IUPACethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate
SMILESCCOC(=O)CCCNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H17F2NO4S/c1-2-20-12(17)4-3-9-16-10-5-7-11(8-6-10)21(18,19)13(14)15/h5-8,13,16H,2-4,9H2,1H3
InChIKeyYZJSEZIMOVGAJB-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.44
Rot. Bonds8

About ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate

ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate (PubChem CID 64579141) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate
PubChem CID64579141
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Nameethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate
SMILESCCOC(=O)CCCNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H17F2NO4S/c1-2-20-12(17)4-3-9-16-10-5-7-11(8-6-10)21(18,19)13(14)15/h5-8,13,16H,2-4,9H2,1H3
InChIKeyYZJSEZIMOVGAJB-UHFFFAOYSA-N
XLogP2.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.44
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

4-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline
CID 43455318
ethyl 4-(4-carbamoylanilino)butanoate
CID 60679098
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
ethyl 6-(4-formylanilino)hexanoate
CID 22448233
methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate
CID 9404633
ethyl 3-(4-methylanilino)propanoate
CID 23052674
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
ethyl 4-[(5-aminopyrazin-2-yl)amino]butanoate
CID 80653247
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 3-anilinopropanoate
CID 10910393
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate?
The IUPAC name of ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate (CID 64579141) is ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate.
What is the SMILES notation for ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate?
The canonical SMILES for ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate is CCOC(=O)CCCNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate?
The InChIKey is YZJSEZIMOVGAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-2-20-12(17)4-3-9-16-10-5-7-11(8-6-10)21(18,19)13(14)15/h5-8,13,16H,2-4,9H2,1H3.
What are the key properties of ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate?
ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate has a molecular weight of 321.35 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate is sourced from PubChem (CID 64579141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).