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

C23H26F3NO6S — CID 11605768

IUPACtert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
SMILESCN(c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1)S(=O)(=O)C1CC1
InChIInChI=1S/C23H26F3NO6S/c1-22(2,3)33-21(29)19-14(5-12-18(20(19)28)23(24,25)26)13-32-16-8-6-15(7-9-16)27(4)34(30,31)17-10-11-17/h5-9,12,17,28H,10-11,13H2,1-4H3
InChIKeyLGWYUZRJWKNDGG-UHFFFAOYSA-N
MW501.52 g/mol
LogP4.87
Rot. Bonds7

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

tert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate (PubChem CID 11605768) has the molecular formula C23H26F3NO6S and a molecular weight of 501.52 g/mol. Its IUPAC name is tert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
PubChem CID11605768
Molecular FormulaC23H26F3NO6S
Molecular Weight501.52 g/mol
Exact Mass501.14
IUPAC Nametert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
SMILESCN(c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1)S(=O)(=O)C1CC1
InChIInChI=1S/C23H26F3NO6S/c1-22(2,3)33-21(29)19-14(5-12-18(20(19)28)23(24,25)26)13-32-16-8-6-15(7-9-16)27(4)34(30,31)17-10-11-17/h5-9,12,17,28H,10-11,13H2,1-4H3
InChIKeyLGWYUZRJWKNDGG-UHFFFAOYSA-N
XLogP4.87
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-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
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(methylsulfonyl)amino]phenoxy}methyl)-3-(trifluoromethyl)benzoate
CID 11576505
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-[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
Tert-butyl 6-[[4-[cyclopropanecarbonyl(methyl)amino]-2-fluorophenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11712772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate (CID 11605768) is tert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate is CN(c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1)S(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
The InChIKey is LGWYUZRJWKNDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO6S/c1-22(2,3)33-21(29)19-14(5-12-18(20(19)28)23(24,25)26)13-32-16-8-6-15(7-9-16)27(4)34(30,31)17-10-11-17/h5-9,12,17,28H,10-11,13H2,1-4H3.
What are the key properties of tert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
tert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate has a molecular weight of 501.52 g/mol, XLogP of 4.87, 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-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 11605768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).