3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one

C15H14N2O4S — CID 9100898

IUPAC3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one
SMILESCOc1cccc(CN2NS(=O)(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C15H14N2O4S/c1-21-12-6-4-5-11(9-12)10-17-15(18)13-7-2-3-8-14(13)22(19,20)16-17/h2-9,16H,10H2,1H3
InChIKeyNNOFHUZHBFINHK-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.54
Rot. Bonds3

About 3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one

3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one (PubChem CID 9100898) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one
PubChem CID9100898
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one
SMILESCOc1cccc(CN2NS(=O)(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C15H14N2O4S/c1-21-12-6-4-5-11(9-12)10-17-15(18)13-7-2-3-8-14(13)22(19,20)16-17/h2-9,16H,10H2,1H3
InChIKeyNNOFHUZHBFINHK-UHFFFAOYSA-N
XLogP1.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one (CID 9100898) is 3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one is COc1cccc(CN2NS(=O)(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one?
The InChIKey is NNOFHUZHBFINHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-21-12-6-4-5-11(9-12)10-17-15(18)13-7-2-3-8-14(13)22(19,20)16-17/h2-9,16H,10H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one?
3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one has a molecular weight of 318.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one is sourced from PubChem (CID 9100898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).