tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate

C22H26F3NO6S — CID 11526015

IUPACtert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
SMILESCCN(c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C22H26F3NO6S/c1-6-26(33(5,29)30)15-8-10-16(11-9-15)31-13-14-7-12-17(22(23,24)25)19(27)18(14)20(28)32-21(2,3)4/h7-12,27H,6,13H2,1-5H3
InChIKeyHTTBYFMJPGEVFN-UHFFFAOYSA-N
MW489.51 g/mol
LogP4.73
Rot. Bonds7

About tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate

tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate (PubChem CID 11526015) has the molecular formula C22H26F3NO6S and a molecular weight of 489.51 g/mol. Its IUPAC name is tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
PubChem CID11526015
Molecular FormulaC22H26F3NO6S
Molecular Weight489.51 g/mol
Exact Mass489.14
IUPAC Nametert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
SMILESCCN(c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C22H26F3NO6S/c1-6-26(33(5,29)30)15-8-10-16(11-9-15)31-13-14-7-12-17(22(23,24)25)19(27)18(14)20(28)32-21(2,3)4/h7-12,27H,6,13H2,1-5H3
InChIKeyHTTBYFMJPGEVFN-UHFFFAOYSA-N
XLogP4.73
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate (CID 11526015) is tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate is CCN(c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
The InChIKey is HTTBYFMJPGEVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO6S/c1-6-26(33(5,29)30)15-8-10-16(11-9-15)31-13-14-7-12-17(22(23,24)25)19(27)18(14)20(28)32-21(2,3)4/h7-12,27H,6,13H2,1-5H3.
What are the key properties of tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate has a molecular weight of 489.51 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 11526015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).