ethyl 4-(difluoromethylsulfonylamino)butanoate

C7H13F2NO4S — CID 62732940

IUPACethyl 4-(difluoromethylsulfonylamino)butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)C(F)F
InChIInChI=1S/C7H13F2NO4S/c1-2-14-6(11)4-3-5-10-15(12,13)7(8)9/h7,10H,2-5H2,1H3
InChIKeyBABKDPLDLVBNTF-UHFFFAOYSA-N
MW245.25 g/mol
LogP0.47
Rot. Bonds7

About ethyl 4-(difluoromethylsulfonylamino)butanoate

ethyl 4-(difluoromethylsulfonylamino)butanoate (PubChem CID 62732940) has the molecular formula C7H13F2NO4S and a molecular weight of 245.25 g/mol. Its IUPAC name is ethyl 4-(difluoromethylsulfonylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(difluoromethylsulfonylamino)butanoate
PubChem CID62732940
Molecular FormulaC7H13F2NO4S
Molecular Weight245.25 g/mol
Exact Mass245.05
IUPAC Nameethyl 4-(difluoromethylsulfonylamino)butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)C(F)F
InChIInChI=1S/C7H13F2NO4S/c1-2-14-6(11)4-3-5-10-15(12,13)7(8)9/h7,10H,2-5H2,1H3
InChIKeyBABKDPLDLVBNTF-UHFFFAOYSA-N
XLogP0.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1e)-4-ethoxy-4-oxo-N-(trifluoromethanesulfonyl)butanimidic acid
CID 168011369
4-Trifluoromethanesulfonylamino-butyric acid methyl ester
CID 86601182
(2,2,2-Trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate
CID 87783256
Butyl 4-(trifluoromethylsulfonyloxyamino)butanoate
CID 118203249
[2,2-Dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 175626227
Ethyl 3-(difluoromethylsulfonylamino)propanoate
CID 61958879
Ethyl 4-(trifluoromethylsulfonylamino)butanoate
CID 64580117
Ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate
CID 82902090
Ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate
CID 114811585
4-[(4-Ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid
CID 122067615
4-[2-(2,2,2-Trifluoroethoxy)ethylsulfonylamino]butanoic acid
CID 122067658
Methyl 4-(trifluoromethylsulfonylamino)butanoate;chloride
CID 157091886

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethylsulfonylamino)butanoate?
The IUPAC name of ethyl 4-(difluoromethylsulfonylamino)butanoate (CID 62732940) is ethyl 4-(difluoromethylsulfonylamino)butanoate.
What is the SMILES notation for ethyl 4-(difluoromethylsulfonylamino)butanoate?
The canonical SMILES for ethyl 4-(difluoromethylsulfonylamino)butanoate is CCOC(=O)CCCNS(=O)(=O)C(F)F.
What is the InChIKey of ethyl 4-(difluoromethylsulfonylamino)butanoate?
The InChIKey is BABKDPLDLVBNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO4S/c1-2-14-6(11)4-3-5-10-15(12,13)7(8)9/h7,10H,2-5H2,1H3.
What are the key properties of ethyl 4-(difluoromethylsulfonylamino)butanoate?
ethyl 4-(difluoromethylsulfonylamino)butanoate has a molecular weight of 245.25 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethylsulfonylamino)butanoate is sourced from PubChem (CID 62732940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).