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

C24H21FN2O6S — CID 16813719

IUPACmethyl 3-[[2-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CN2C(=O)N(c3ccc(C)c(F)c3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C24H21FN2O6S/c1-15-8-10-18(13-19(15)25)27-24(29)26(20-6-4-5-7-22(20)34(27,30)31)14-17-12-16(23(28)33-3)9-11-21(17)32-2/h4-13H,14H2,1-3H3
InChIKeyLFUJUJCDJNIUSF-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.26
Rot. Bonds5

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

methyl 3-[[2-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate (PubChem CID 16813719) has the molecular formula C24H21FN2O6S and a molecular weight of 484.51 g/mol. Its IUPAC name is methyl 3-[[2-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
PubChem CID16813719
Molecular FormulaC24H21FN2O6S
Molecular Weight484.51 g/mol
Exact Mass484.11
IUPAC Namemethyl 3-[[2-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CN2C(=O)N(c3ccc(C)c(F)c3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C24H21FN2O6S/c1-15-8-10-18(13-19(15)25)27-24(29)26(20-6-4-5-7-22(20)34(27,30)31)14-17-12-16(23(28)33-3)9-11-21(17)32-2/h4-13H,14H2,1-3H3
InChIKeyLFUJUJCDJNIUSF-UHFFFAOYSA-N
XLogP4.26
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[2-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate (CID 16813719) is methyl 3-[[2-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[2-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[2-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(CN2C(=O)N(c3ccc(C)c(F)c3)S(=O)(=O)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[2-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The InChIKey is LFUJUJCDJNIUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O6S/c1-15-8-10-18(13-19(15)25)27-24(29)26(20-6-4-5-7-22(20)34(27,30)31)14-17-12-16(23(28)33-3)9-11-21(17)32-2/h4-13H,14H2,1-3H3.
What are the key properties of methyl 3-[[2-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
methyl 3-[[2-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate has a molecular weight of 484.51 g/mol, XLogP of 4.26, 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-fluoro-4-methylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate is sourced from PubChem (CID 16813719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).