2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one

C21H17F3N4O3S — CID 72720559

IUPAC2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCN(C)c1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)ccn1
InChIInChI=1S/C21H17F3N4O3S/c1-26(2)20-11-14(7-8-25-20)28-21(29)27(12-15-16(23)9-13(22)10-17(15)24)18-5-3-4-6-19(18)32(28,30)31/h3-11H,12H2,1-2H3
InChIKeyQUHTWFRBBYLQFN-UHFFFAOYSA-N
MW462.45 g/mol
LogP3.90
Rot. Bonds4

About 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one

2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 72720559) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one
PubChem CID72720559
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC Name2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCN(C)c1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)ccn1
InChIInChI=1S/C21H17F3N4O3S/c1-26(2)20-11-14(7-8-25-20)28-21(29)27(12-15-16(23)9-13(22)10-17(15)24)18-5-3-4-6-19(18)32(28,30)31/h3-11H,12H2,1-2H3
InChIKeyQUHTWFRBBYLQFN-UHFFFAOYSA-N
XLogP3.90
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one (CID 72720559) is 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one is CN(C)c1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)ccn1.
What is the InChIKey of 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is QUHTWFRBBYLQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c1-26(2)20-11-14(7-8-25-20)28-21(29)27(12-15-16(23)9-13(22)10-17(15)24)18-5-3-4-6-19(18)32(28,30)31/h3-11H,12H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 462.45 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 72720559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).