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

C25H24N2O7S — CID 18591178

IUPACmethyl 4-methoxy-3-[[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CN2C(=O)N(Cc3ccc(OC)cc3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C25H24N2O7S/c1-32-20-11-8-17(9-12-20)15-27-25(29)26(21-6-4-5-7-23(21)35(27,30)31)16-19-14-18(24(28)34-3)10-13-22(19)33-2/h4-14H,15-16H2,1-3H3
InChIKeyZPHCBYHWCYVVCW-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.82
Rot. Bonds7

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

methyl 4-methoxy-3-[[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate (PubChem CID 18591178) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate
PubChem CID18591178
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Namemethyl 4-methoxy-3-[[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CN2C(=O)N(Cc3ccc(OC)cc3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C25H24N2O7S/c1-32-20-11-8-17(9-12-20)15-27-25(29)26(21-6-4-5-7-23(21)35(27,30)31)16-19-14-18(24(28)34-3)10-13-22(19)33-2/h4-14H,15-16H2,1-3H3
InChIKeyZPHCBYHWCYVVCW-UHFFFAOYSA-N
XLogP3.82
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate (CID 18591178) is methyl 4-methoxy-3-[[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate is COC(=O)c1ccc(OC)c(CN2C(=O)N(Cc3ccc(OC)cc3)S(=O)(=O)c3ccccc32)c1.
What is the InChIKey of methyl 4-methoxy-3-[[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate?
The InChIKey is ZPHCBYHWCYVVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-32-20-11-8-17(9-12-20)15-27-25(29)26(21-6-4-5-7-23(21)35(27,30)31)16-19-14-18(24(28)34-3)10-13-22(19)33-2/h4-14H,15-16H2,1-3H3.
What are the key properties of methyl 4-methoxy-3-[[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate?
methyl 4-methoxy-3-[[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate has a molecular weight of 496.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate is sourced from PubChem (CID 18591178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).