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

C23H19ClN2O6S — CID 18591391

IUPACmethyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C23H19ClN2O6S/c1-31-20-11-10-15(22(27)32-2)12-16(20)14-25-19-8-3-4-9-21(19)33(29,30)26(23(25)28)18-7-5-6-17(24)13-18/h3-13H,14H2,1-2H3
InChIKeyUYHGWDJTUYUTMG-UHFFFAOYSA-N
MW486.93 g/mol
LogP4.47
Rot. Bonds5

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

methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate (PubChem CID 18591391) has the molecular formula C23H19ClN2O6S and a molecular weight of 486.93 g/mol. Its IUPAC name is methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
PubChem CID18591391
Molecular FormulaC23H19ClN2O6S
Molecular Weight486.93 g/mol
Exact Mass486.07
IUPAC Namemethyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C23H19ClN2O6S/c1-31-20-11-10-15(22(27)32-2)12-16(20)14-25-19-8-3-4-9-21(19)33(29,30)26(23(25)28)18-7-5-6-17(24)13-18/h3-13H,14H2,1-2H3
InChIKeyUYHGWDJTUYUTMG-UHFFFAOYSA-N
XLogP4.47
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate (CID 18591391) is methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The InChIKey is UYHGWDJTUYUTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O6S/c1-31-20-11-10-15(22(27)32-2)12-16(20)14-25-19-8-3-4-9-21(19)33(29,30)26(23(25)28)18-7-5-6-17(24)13-18/h3-13H,14H2,1-2H3.
What are the key properties of methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate has a molecular weight of 486.93 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate is sourced from PubChem (CID 18591391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).