2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C25H26N2O3S — CID 46507449

IUPAC2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)(C)c1ccc(CN2C(=O)N(Cc3ccccc3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C25H26N2O3S/c1-25(2,3)21-15-13-20(14-16-21)17-26-22-11-7-8-12-23(22)31(29,30)27(24(26)28)18-19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3
InChIKeyWDXCSMNMXJIXIJ-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.32
Rot. Bonds4

About 2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 46507449) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID46507449
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)(C)c1ccc(CN2C(=O)N(Cc3ccccc3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C25H26N2O3S/c1-25(2,3)21-15-13-20(14-16-21)17-26-22-11-7-8-12-23(22)31(29,30)27(24(26)28)18-19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3
InChIKeyWDXCSMNMXJIXIJ-UHFFFAOYSA-N
XLogP5.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 46507449) is 2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CC(C)(C)c1ccc(CN2C(=O)N(Cc3ccccc3)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is WDXCSMNMXJIXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-25(2,3)21-15-13-20(14-16-21)17-26-22-11-7-8-12-23(22)31(29,30)27(24(26)28)18-19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3.
What are the key properties of 2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 434.56 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 46507449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).