methyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate

C24H22N2O6S — CID 18591436

IUPACmethyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(OC)cc1CN1C(=O)N(c2cccc(C)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C24H22N2O6S/c1-16-7-6-8-18(13-16)26-24(28)25(21-9-4-5-10-22(21)33(26,29)30)15-17-14-19(31-2)11-12-20(17)23(27)32-3/h4-14H,15H2,1-3H3
InChIKeyPYIBKQNGNWZAIH-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.13
Rot. Bonds5

About methyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate

methyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate (PubChem CID 18591436) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is methyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate
PubChem CID18591436
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC Namemethyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(OC)cc1CN1C(=O)N(c2cccc(C)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C24H22N2O6S/c1-16-7-6-8-18(13-16)26-24(28)25(21-9-4-5-10-22(21)33(26,29)30)15-17-14-19(31-2)11-12-20(17)23(27)32-3/h4-14H,15H2,1-3H3
InChIKeyPYIBKQNGNWZAIH-UHFFFAOYSA-N
XLogP4.13
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate (CID 18591436) is methyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate is COC(=O)c1ccc(OC)cc1CN1C(=O)N(c2cccc(C)c2)S(=O)(=O)c2ccccc21.
What is the InChIKey of methyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate?
The InChIKey is PYIBKQNGNWZAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-16-7-6-8-18(13-16)26-24(28)25(21-9-4-5-10-22(21)33(26,29)30)15-17-14-19(31-2)11-12-20(17)23(27)32-3/h4-14H,15H2,1-3H3.
What are the key properties of methyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate?
methyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate has a molecular weight of 466.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-[[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate is sourced from PubChem (CID 18591436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).