ethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate

C14H18F3NO4S — CID 134176513

IUPACethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate
SMILESCCOC(=O)CN(CC(F)(F)F)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C14H18F3NO4S/c1-3-22-13(19)9-18(10-14(15,16)17)11-5-7-12(8-6-11)23(20,21)4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyDWUJWDWTLDYTRF-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.41
Rot. Bonds7

About ethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate

ethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate (PubChem CID 134176513) has the molecular formula C14H18F3NO4S and a molecular weight of 353.36 g/mol. Its IUPAC name is ethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate
PubChem CID134176513
Molecular FormulaC14H18F3NO4S
Molecular Weight353.36 g/mol
Exact Mass353.09
IUPAC Nameethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate
SMILESCCOC(=O)CN(CC(F)(F)F)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C14H18F3NO4S/c1-3-22-13(19)9-18(10-14(15,16)17)11-5-7-12(8-6-11)23(20,21)4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyDWUJWDWTLDYTRF-UHFFFAOYSA-N
XLogP2.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate?
The IUPAC name of ethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate (CID 134176513) is ethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate is CCOC(=O)CN(CC(F)(F)F)c1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of ethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate?
The InChIKey is DWUJWDWTLDYTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4S/c1-3-22-13(19)9-18(10-14(15,16)17)11-5-7-12(8-6-11)23(20,21)4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate?
ethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate has a molecular weight of 353.36 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate is sourced from PubChem (CID 134176513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).