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

C24H21FN2O6S — CID 46369358

IUPACmethyl 3-[[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CN2C(=O)N(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C24H21FN2O6S/c1-32-21-12-9-17(23(28)33-2)13-18(21)15-26-20-5-3-4-6-22(20)34(30,31)27(24(26)29)14-16-7-10-19(25)11-8-16/h3-13H,14-15H2,1-2H3
InChIKeyQTMBZDNQDSCZKN-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.95
Rot. Bonds6

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

methyl 3-[[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate (PubChem CID 46369358) has the molecular formula C24H21FN2O6S and a molecular weight of 484.51 g/mol. Its IUPAC name is methyl 3-[[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
PubChem CID46369358
Molecular FormulaC24H21FN2O6S
Molecular Weight484.51 g/mol
Exact Mass484.11
IUPAC Namemethyl 3-[[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CN2C(=O)N(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C24H21FN2O6S/c1-32-21-12-9-17(23(28)33-2)13-18(21)15-26-20-5-3-4-6-22(20)34(30,31)27(24(26)29)14-16-7-10-19(25)11-8-16/h3-13H,14-15H2,1-2H3
InChIKeyQTMBZDNQDSCZKN-UHFFFAOYSA-N
XLogP3.95
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate (CID 46369358) is methyl 3-[[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(CN2C(=O)N(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The InChIKey is QTMBZDNQDSCZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O6S/c1-32-21-12-9-17(23(28)33-2)13-18(21)15-26-20-5-3-4-6-22(20)34(30,31)27(24(26)29)14-16-7-10-19(25)11-8-16/h3-13H,14-15H2,1-2H3.
What are the key properties of methyl 3-[[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
methyl 3-[[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate has a molecular weight of 484.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate is sourced from PubChem (CID 46369358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).