methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate

C26H29FN2O5S — CID 58398438

IUPACmethyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(C)c(C)cc2N(C[C@H](C)CF)S(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C26H29FN2O5S/c1-18(15-27)16-29(35(31,32)25-7-5-6-12-28-25)23-13-19(2)20(3)14-24(23)34-17-21-8-10-22(11-9-21)26(30)33-4/h5-14,18H,15-17H2,1-4H3/t18-/m1/s1
InChIKeyANZPHZKUNJMDMS-GOSISDBHSA-N
MW500.59 g/mol
LogP4.86
Rot. Bonds10

About methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate

methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate (PubChem CID 58398438) has the molecular formula C26H29FN2O5S and a molecular weight of 500.59 g/mol. Its IUPAC name is methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate
PubChem CID58398438
Molecular FormulaC26H29FN2O5S
Molecular Weight500.59 g/mol
Exact Mass500.18
IUPAC Namemethyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(C)c(C)cc2N(C[C@H](C)CF)S(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C26H29FN2O5S/c1-18(15-27)16-29(35(31,32)25-7-5-6-12-28-25)23-13-19(2)20(3)14-24(23)34-17-21-8-10-22(11-9-21)26(30)33-4/h5-14,18H,15-17H2,1-4H3/t18-/m1/s1
InChIKeyANZPHZKUNJMDMS-GOSISDBHSA-N
XLogP4.86
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate (CID 58398438) is methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate is COC(=O)c1ccc(COc2cc(C)c(C)cc2N(C[C@H](C)CF)S(=O)(=O)c2ccccn2)cc1.
What is the InChIKey of methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate?
The InChIKey is ANZPHZKUNJMDMS-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29FN2O5S/c1-18(15-27)16-29(35(31,32)25-7-5-6-12-28-25)23-13-19(2)20(3)14-24(23)34-17-21-8-10-22(11-9-21)26(30)33-4/h5-14,18H,15-17H2,1-4H3/t18-/m1/s1.
What are the key properties of methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate?
methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate has a molecular weight of 500.59 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate is sourced from PubChem (CID 58398438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).