4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one

C20H15Cl2N3O3S — CID 68662792

IUPAC4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2ccccc2)c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccncc1
InChIInChI=1S/C20H15Cl2N3O3S/c21-16-10-17(22)19-18(11-16)24(12-14-4-2-1-3-5-14)20(26)25(29(19,27)28)13-15-6-8-23-9-7-15/h1-11H,12-13H2
InChIKeyLCUKFELMEQCCLN-UHFFFAOYSA-N
MW448.33 g/mol
LogP4.72
Rot. Bonds4

About 4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one

4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 68662792) has the molecular formula C20H15Cl2N3O3S and a molecular weight of 448.33 g/mol. Its IUPAC name is 4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one
PubChem CID68662792
Molecular FormulaC20H15Cl2N3O3S
Molecular Weight448.33 g/mol
Exact Mass447.02
IUPAC Name4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2ccccc2)c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccncc1
InChIInChI=1S/C20H15Cl2N3O3S/c21-16-10-17(22)19-18(11-16)24(12-14-4-2-1-3-5-14)20(26)25(29(19,27)28)13-15-6-8-23-9-7-15/h1-11H,12-13H2
InChIKeyLCUKFELMEQCCLN-UHFFFAOYSA-N
XLogP4.72
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one (CID 68662792) is 4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one is O=C1N(Cc2ccccc2)c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccncc1.
What is the InChIKey of 4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is LCUKFELMEQCCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3S/c21-16-10-17(22)19-18(11-16)24(12-14-4-2-1-3-5-14)20(26)25(29(19,27)28)13-15-6-8-23-9-7-15/h1-11H,12-13H2.
What are the key properties of 4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one?
4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 448.33 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 68662792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).