2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

C21H16F2N2O3S — CID 16876023

IUPAC2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(CN2C(=O)N(c3cc(F)ccc3F)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H16F2N2O3S/c1-14-6-8-15(9-7-14)13-24-18-4-2-3-5-20(18)29(27,28)25(21(24)26)19-12-16(22)10-11-17(19)23/h2-12H,13H2,1H3
InChIKeySYEOJIZWWHIEJW-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.61
Rot. Bonds3

About 2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (PubChem CID 16876023) has the molecular formula C21H16F2N2O3S and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
PubChem CID16876023
Molecular FormulaC21H16F2N2O3S
Molecular Weight414.43 g/mol
Exact Mass414.08
IUPAC Name2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(CN2C(=O)N(c3cc(F)ccc3F)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H16F2N2O3S/c1-14-6-8-15(9-7-14)13-24-18-4-2-3-5-20(18)29(27,28)25(21(24)26)19-12-16(22)10-11-17(19)23/h2-12H,13H2,1H3
InChIKeySYEOJIZWWHIEJW-UHFFFAOYSA-N
XLogP4.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (CID 16876023) is 2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is Cc1ccc(CN2C(=O)N(c3cc(F)ccc3F)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The InChIKey is SYEOJIZWWHIEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S/c1-14-6-8-15(9-7-14)13-24-18-4-2-3-5-20(18)29(27,28)25(21(24)26)19-12-16(22)10-11-17(19)23/h2-12H,13H2,1H3.
What are the key properties of 2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one has a molecular weight of 414.43 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 16876023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).