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

C13H16F3NO4S — CID 134176357

IUPACmethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate
SMILESCCS(=O)(=O)c1ccc(N(CC(=O)OC)CC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO4S/c1-3-22(19,20)11-6-4-10(5-7-11)17(8-12(18)21-2)9-13(14,15)16/h4-7H,3,8-9H2,1-2H3
InChIKeyIEJUKPDOLTYEHH-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.02
Rot. Bonds6

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

methyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate (PubChem CID 134176357) has the molecular formula C13H16F3NO4S and a molecular weight of 339.34 g/mol. Its IUPAC name is methyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate
PubChem CID134176357
Molecular FormulaC13H16F3NO4S
Molecular Weight339.34 g/mol
Exact Mass339.08
IUPAC Namemethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate
SMILESCCS(=O)(=O)c1ccc(N(CC(=O)OC)CC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO4S/c1-3-22(19,20)11-6-4-10(5-7-11)17(8-12(18)21-2)9-13(14,15)16/h4-7H,3,8-9H2,1-2H3
InChIKeyIEJUKPDOLTYEHH-UHFFFAOYSA-N
XLogP2.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate?
The IUPAC name of methyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate (CID 134176357) is methyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate.
What is the SMILES notation for methyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate?
The canonical SMILES for methyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate is CCS(=O)(=O)c1ccc(N(CC(=O)OC)CC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate?
The InChIKey is IEJUKPDOLTYEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4S/c1-3-22(19,20)11-6-4-10(5-7-11)17(8-12(18)21-2)9-13(14,15)16/h4-7H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate?
methyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate has a molecular weight of 339.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate is sourced from PubChem (CID 134176357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).