4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C16H16N2O4S — CID 126459358

IUPAC4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCN1C(=O)N(c2ccc(OC)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C16H16N2O4S/c1-3-17-14-6-4-5-7-15(14)23(20,21)18(16(17)19)12-8-10-13(22-2)11-9-12/h4-11H,3H2,1-2H3
InChIKeyMVPIFGPWTZMHIF-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.85
Rot. Bonds3

About 4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 126459358) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID126459358
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCN1C(=O)N(c2ccc(OC)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C16H16N2O4S/c1-3-17-14-6-4-5-7-15(14)23(20,21)18(16(17)19)12-8-10-13(22-2)11-9-12/h4-11H,3H2,1-2H3
InChIKeyMVPIFGPWTZMHIF-UHFFFAOYSA-N
XLogP2.85
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 126459358) is 4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CCN1C(=O)N(c2ccc(OC)cc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is MVPIFGPWTZMHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-3-17-14-6-4-5-7-15(14)23(20,21)18(16(17)19)12-8-10-13(22-2)11-9-12/h4-11H,3H2,1-2H3.
What are the key properties of 4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 332.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 126459358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).