4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C22H18ClFN2O3S — CID 22588606

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cc(C)cc(N2C(=O)N(Cc3c(F)cccc3Cl)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C22H18ClFN2O3S/c1-14-10-15(2)12-16(11-14)26-22(27)25(13-17-18(23)6-5-7-19(17)24)20-8-3-4-9-21(20)30(26,28)29/h3-12H,13H2,1-2H3
InChIKeyOEBNQAGNQPPONI-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.43
Rot. Bonds3

About 4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 22588606) has the molecular formula C22H18ClFN2O3S and a molecular weight of 444.92 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID22588606
Molecular FormulaC22H18ClFN2O3S
Molecular Weight444.92 g/mol
Exact Mass444.07
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cc(C)cc(N2C(=O)N(Cc3c(F)cccc3Cl)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C22H18ClFN2O3S/c1-14-10-15(2)12-16(11-14)26-22(27)25(13-17-18(23)6-5-7-19(17)24)20-8-3-4-9-21(20)30(26,28)29/h3-12H,13H2,1-2H3
InChIKeyOEBNQAGNQPPONI-UHFFFAOYSA-N
XLogP5.43
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 22588606) is 4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is Cc1cc(C)cc(N2C(=O)N(Cc3c(F)cccc3Cl)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is OEBNQAGNQPPONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3S/c1-14-10-15(2)12-16(11-14)26-22(27)25(13-17-18(23)6-5-7-19(17)24)20-8-3-4-9-21(20)30(26,28)29/h3-12H,13H2,1-2H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 444.92 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 22588606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).