methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate

C24H24ClFN2O5S — CID 58398433

IUPACmethyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(Cl)c(C)cc2N(C[C@@H](C)F)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C24H24ClFN2O5S/c1-16-11-22(28(14-17(2)26)34(30,31)20-5-4-10-27-13-20)23(12-21(16)25)33-15-18-6-8-19(9-7-18)24(29)32-3/h4-13,17H,14-15H2,1-3H3/t17-/m1/s1
InChIKeyIIGRQMZODHLBIH-QGZVFWFLSA-N
MW506.98 g/mol
LogP4.96
Rot. Bonds9

About methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate

methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate (PubChem CID 58398433) has the molecular formula C24H24ClFN2O5S and a molecular weight of 506.98 g/mol. Its IUPAC name is methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate
PubChem CID58398433
Molecular FormulaC24H24ClFN2O5S
Molecular Weight506.98 g/mol
Exact Mass506.11
IUPAC Namemethyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(Cl)c(C)cc2N(C[C@@H](C)F)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C24H24ClFN2O5S/c1-16-11-22(28(14-17(2)26)34(30,31)20-5-4-10-27-13-20)23(12-21(16)25)33-15-18-6-8-19(9-7-18)24(29)32-3/h4-13,17H,14-15H2,1-3H3/t17-/m1/s1
InChIKeyIIGRQMZODHLBIH-QGZVFWFLSA-N
XLogP4.96
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.98
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate (CID 58398433) is methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate is COC(=O)c1ccc(COc2cc(Cl)c(C)cc2N(C[C@@H](C)F)S(=O)(=O)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate?
The InChIKey is IIGRQMZODHLBIH-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24ClFN2O5S/c1-16-11-22(28(14-17(2)26)34(30,31)20-5-4-10-27-13-20)23(12-21(16)25)33-15-18-6-8-19(9-7-18)24(29)32-3/h4-13,17H,14-15H2,1-3H3/t17-/m1/s1.
What are the key properties of methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate?
methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate has a molecular weight of 506.98 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate is sourced from PubChem (CID 58398433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).