N-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide

C21H15F2N3O3S — CID 46354043

IUPACN-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide
SMILESO=C(CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H15F2N3O3S/c22-17-11-10-15(12-18(17)23)24-20(27)13-26-25-21(14-6-2-1-3-7-14)16-8-4-5-9-19(16)30(26,28)29/h1-12H,13H2,(H,24,27)
InChIKeyJMBFOLWAPFVYTA-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.36
Rot. Bonds4

About N-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide

N-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide (PubChem CID 46354043) has the molecular formula C21H15F2N3O3S and a molecular weight of 427.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide
PubChem CID46354043
Molecular FormulaC21H15F2N3O3S
Molecular Weight427.43 g/mol
Exact Mass427.08
IUPAC NameN-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide
SMILESO=C(CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H15F2N3O3S/c22-17-11-10-15(12-18(17)23)24-20(27)13-26-25-21(14-6-2-1-3-7-14)16-8-4-5-9-19(16)30(26,28)29/h1-12H,13H2,(H,24,27)
InChIKeyJMBFOLWAPFVYTA-UHFFFAOYSA-N
XLogP3.36
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide (CID 46354043) is N-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide is O=C(CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide?
The InChIKey is JMBFOLWAPFVYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O3S/c22-17-11-10-15(12-18(17)23)24-20(27)13-26-25-21(14-6-2-1-3-7-14)16-8-4-5-9-19(16)30(26,28)29/h1-12H,13H2,(H,24,27).
What are the key properties of N-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide?
N-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide has a molecular weight of 427.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide is sourced from PubChem (CID 46354043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).