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

C21H24F3NO6S — CID 11576505

IUPACtert-butyl 2-hydroxy-6-[[4-[methyl(methylsulfonyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESCN(c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C21H24F3NO6S/c1-20(2,3)31-19(27)17-13(6-11-16(18(17)26)21(22,23)24)12-30-15-9-7-14(8-10-15)25(4)32(5,28)29/h6-11,26H,12H2,1-5H3
InChIKeyCBMBFUORMQUEBK-UHFFFAOYSA-N
MW475.49 g/mol
LogP4.34
Rot. Bonds6

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

tert-butyl 2-hydroxy-6-[[4-[methyl(methylsulfonyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate (PubChem CID 11576505) has the molecular formula C21H24F3NO6S and a molecular weight of 475.49 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-6-[[4-[methyl(methylsulfonyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-6-[[4-[methyl(methylsulfonyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
PubChem CID11576505
Molecular FormulaC21H24F3NO6S
Molecular Weight475.49 g/mol
Exact Mass475.13
IUPAC Nametert-butyl 2-hydroxy-6-[[4-[methyl(methylsulfonyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESCN(c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C21H24F3NO6S/c1-20(2,3)31-19(27)17-13(6-11-16(18(17)26)21(22,23)24)12-30-15-9-7-14(8-10-15)25(4)32(5,28)29/h6-11,26H,12H2,1-5H3
InChIKeyCBMBFUORMQUEBK-UHFFFAOYSA-N
XLogP4.34
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11662127
4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid
CID 122187560
Tert-butyl 6-[[4-[butanoyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11525604
Tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11526015
Tert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
CID 11561533
Tert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
CID 11591185
Tert-butyl 6-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11597893
Tert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
CID 11605157
Tert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11605768
Tert-butyl 6-[[4-[cyclopropanecarbonyl(methyl)amino]-3-fluorophenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11691543
Tert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11698642
Tert-butyl 2-hydroxy-6-[[4-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
CID 11712487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-6-[[4-[methyl(methylsulfonyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-hydroxy-6-[[4-[methyl(methylsulfonyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate (CID 11576505) is tert-butyl 2-hydroxy-6-[[4-[methyl(methylsulfonyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-hydroxy-6-[[4-[methyl(methylsulfonyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-hydroxy-6-[[4-[methyl(methylsulfonyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate is CN(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 2-hydroxy-6-[[4-[methyl(methylsulfonyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The InChIKey is CBMBFUORMQUEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO6S/c1-20(2,3)31-19(27)17-13(6-11-16(18(17)26)21(22,23)24)12-30-15-9-7-14(8-10-15)25(4)32(5,28)29/h6-11,26H,12H2,1-5H3.
What are the key properties of tert-butyl 2-hydroxy-6-[[4-[methyl(methylsulfonyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
tert-butyl 2-hydroxy-6-[[4-[methyl(methylsulfonyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate has a molecular weight of 475.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-6-[[4-[methyl(methylsulfonyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 11576505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).