2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one

C22H17F3N2O3S — CID 16956425

IUPAC2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccccc1N1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc2S1(=O)=O
InChIInChI=1S/C22H17F3N2O3S/c1-15-7-2-3-10-18(15)27-21(28)26(19-11-4-5-12-20(19)31(27,29)30)14-16-8-6-9-17(13-16)22(23,24)25/h2-13H,14H2,1H3
InChIKeyDRKPRBFMQRAFQL-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.35
Rot. Bonds3

About 2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one

2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 16956425) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one
PubChem CID16956425
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccccc1N1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc2S1(=O)=O
InChIInChI=1S/C22H17F3N2O3S/c1-15-7-2-3-10-18(15)27-21(28)26(19-11-4-5-12-20(19)31(27,29)30)14-16-8-6-9-17(13-16)22(23,24)25/h2-13H,14H2,1H3
InChIKeyDRKPRBFMQRAFQL-UHFFFAOYSA-N
XLogP5.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one (CID 16956425) is 2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one is Cc1ccccc1N1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is DRKPRBFMQRAFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-15-7-2-3-10-18(15)27-21(28)26(19-11-4-5-12-20(19)31(27,29)30)14-16-8-6-9-17(13-16)22(23,24)25/h2-13H,14H2,1H3.
What are the key properties of 2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one?
2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 446.45 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 16956425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).