methyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate

C23H18F2N2O6S — CID 16876027

IUPACmethyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1CN1C(=O)N(c2cc(F)ccc2F)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H18F2N2O6S/c1-32-16-8-9-17(22(28)33-2)14(11-16)13-26-19-5-3-4-6-21(19)34(30,31)27(23(26)29)20-12-15(24)7-10-18(20)25/h3-12H,13H2,1-2H3
InChIKeyICWGIMLTCAKJFP-UHFFFAOYSA-N
MW488.47 g/mol
LogP4.10
Rot. Bonds5

About methyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate

methyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate (PubChem CID 16876027) has the molecular formula C23H18F2N2O6S and a molecular weight of 488.47 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
PubChem CID16876027
Molecular FormulaC23H18F2N2O6S
Molecular Weight488.47 g/mol
Exact Mass488.09
IUPAC Namemethyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1CN1C(=O)N(c2cc(F)ccc2F)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H18F2N2O6S/c1-32-16-8-9-17(22(28)33-2)14(11-16)13-26-19-5-3-4-6-21(19)34(30,31)27(23(26)29)20-12-15(24)7-10-18(20)25/h3-12H,13H2,1-2H3
InChIKeyICWGIMLTCAKJFP-UHFFFAOYSA-N
XLogP4.10
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The IUPAC name of methyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate (CID 16876027) is methyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The canonical SMILES for methyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)cc1CN1C(=O)N(c2cc(F)ccc2F)S(=O)(=O)c2ccccc21.
What is the InChIKey of methyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The InChIKey is ICWGIMLTCAKJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O6S/c1-32-16-8-9-17(22(28)33-2)14(11-16)13-26-19-5-3-4-6-21(19)34(30,31)27(23(26)29)20-12-15(24)7-10-18(20)25/h3-12H,13H2,1-2H3.
What are the key properties of methyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
methyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate has a molecular weight of 488.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,5-difluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate is sourced from PubChem (CID 16876027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).