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

C25H24N2O6S — CID 16876031

IUPACmethyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
SMILESCCc1cccc(N2C(=O)N(Cc3cc(C(=O)OC)ccc3OC)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C25H24N2O6S/c1-4-17-8-7-9-20(14-17)27-25(29)26(21-10-5-6-11-23(21)34(27,30)31)16-19-15-18(24(28)33-3)12-13-22(19)32-2/h5-15H,4,16H2,1-3H3
InChIKeyPZNXFRHSJVNHNO-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.38
Rot. Bonds6

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

methyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate (PubChem CID 16876031) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
PubChem CID16876031
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Namemethyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
SMILESCCc1cccc(N2C(=O)N(Cc3cc(C(=O)OC)ccc3OC)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C25H24N2O6S/c1-4-17-8-7-9-20(14-17)27-25(29)26(21-10-5-6-11-23(21)34(27,30)31)16-19-15-18(24(28)33-3)12-13-22(19)32-2/h5-15H,4,16H2,1-3H3
InChIKeyPZNXFRHSJVNHNO-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 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate with MolForge

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Related Compounds

methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 18591391
methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 18591788
2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507548
2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589285
4-[(2-chlorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589286
4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154854395
2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18590232
methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
CID 22589351
4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369395
2-(4-ethylphenyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18590474
2-(4-ethylphenyl)-4-[2-(2-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 18590473
(3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297294

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate (CID 16876031) is methyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate is CCc1cccc(N2C(=O)N(Cc3cc(C(=O)OC)ccc3OC)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of methyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The InChIKey is PZNXFRHSJVNHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-4-17-8-7-9-20(14-17)27-25(29)26(21-10-5-6-11-23(21)34(27,30)31)16-19-15-18(24(28)33-3)12-13-22(19)32-2/h5-15H,4,16H2,1-3H3.
What are the key properties of methyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
methyl 3-[[2-(3-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 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate is sourced from PubChem (CID 16876031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).