methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate

C17H16N2O5S — CID 95921840

IUPACmethyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate
SMILESCOC(=O)CN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H16N2O5S/c1-24-16(20)12-18-14-9-5-6-10-15(14)25(22,23)19(17(18)21)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyRJVPWKNPOARNDG-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.99
Rot. Bonds4

About methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate

methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate (PubChem CID 95921840) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate
PubChem CID95921840
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Namemethyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate
SMILESCOC(=O)CN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H16N2O5S/c1-24-16(20)12-18-14-9-5-6-10-15(14)25(22,23)19(17(18)21)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyRJVPWKNPOARNDG-UHFFFAOYSA-N
XLogP1.99
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate?
The IUPAC name of methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate (CID 95921840) is methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate.
What is the SMILES notation for methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate?
The canonical SMILES for methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate is COC(=O)CN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate?
The InChIKey is RJVPWKNPOARNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-24-16(20)12-18-14-9-5-6-10-15(14)25(22,23)19(17(18)21)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3.
What are the key properties of methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate?
methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate has a molecular weight of 360.39 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate is sourced from PubChem (CID 95921840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).