ethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate

C13H13F6NO4S — CID 87793102

IUPACethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(N(C(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F6NO4S/c1-2-24-11(21)8-10(12(14,15)16)20(13(17,18)19)25(22,23)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyLNHGYLDPZLGPDC-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.08
Rot. Bonds6

About ethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate

ethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate (PubChem CID 87793102) has the molecular formula C13H13F6NO4S and a molecular weight of 393.31 g/mol. Its IUPAC name is ethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate
PubChem CID87793102
Molecular FormulaC13H13F6NO4S
Molecular Weight393.31 g/mol
Exact Mass393.05
IUPAC Nameethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(N(C(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F6NO4S/c1-2-24-11(21)8-10(12(14,15)16)20(13(17,18)19)25(22,23)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyLNHGYLDPZLGPDC-UHFFFAOYSA-N
XLogP3.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate
CID 3723590
Ethyl 1-[(4-fluorophenyl)sulfonyl]-3-azetanecarboxylate
CID 3723592
Ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
CID 134834997
Methyl 3-[benzenesulfonyl(methyl)amino]propanoate
CID 40165731
3-[Benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid
CID 91153760
ethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate
CID 91413213
1-[(4-Fluorophenyl)sulfonyl-methylamino]ethyl acetate
CID 174455161
Ethyl 3-[(2,4-difluorophenyl)sulfonylamino]propanoate
CID 3381474
Ethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate
CID 4596505
Ethyl 3-[(3,4-difluorophenyl)sulfonylamino]butanoate
CID 4687007
Ethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate
CID 11087642
Cyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800388

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate (CID 87793102) is ethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate is CCOC(=O)CC(N(C(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate?
The InChIKey is LNHGYLDPZLGPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO4S/c1-2-24-11(21)8-10(12(14,15)16)20(13(17,18)19)25(22,23)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of ethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate?
ethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate has a molecular weight of 393.31 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 87793102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).