methyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate

C25H24N2O6S — CID 18591449

IUPACmethyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
SMILESCCc1ccccc1N1C(=O)N(Cc2cc(OC)ccc2C(=O)OC)c2ccccc2S1(=O)=O
InChIInChI=1S/C25H24N2O6S/c1-4-17-9-5-6-10-21(17)27-25(29)26(22-11-7-8-12-23(22)34(27,30)31)16-18-15-19(32-2)13-14-20(18)24(28)33-3/h5-15H,4,16H2,1-3H3
InChIKeyLJAOGBXZOMIOHX-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.38
Rot. Bonds6

About methyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate

methyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate (PubChem CID 18591449) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
PubChem CID18591449
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Namemethyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
SMILESCCc1ccccc1N1C(=O)N(Cc2cc(OC)ccc2C(=O)OC)c2ccccc2S1(=O)=O
InChIInChI=1S/C25H24N2O6S/c1-4-17-9-5-6-10-21(17)27-25(29)26(22-11-7-8-12-23(22)34(27,30)31)16-18-15-19(32-2)13-14-20(18)24(28)33-3/h5-15H,4,16H2,1-3H3
InChIKeyLJAOGBXZOMIOHX-UHFFFAOYSA-N
XLogP4.38
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The IUPAC name of methyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate (CID 18591449) is methyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The canonical SMILES for methyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate is CCc1ccccc1N1C(=O)N(Cc2cc(OC)ccc2C(=O)OC)c2ccccc2S1(=O)=O.
What is the InChIKey of methyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The InChIKey is LJAOGBXZOMIOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-4-17-9-5-6-10-21(17)27-25(29)26(22-11-7-8-12-23(22)34(27,30)31)16-18-15-19(32-2)13-14-20(18)24(28)33-3/h5-15H,4,16H2,1-3H3.
What are the key properties of methyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
methyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate has a molecular weight of 480.54 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate is sourced from PubChem (CID 18591449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).