4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C21H17FN2O3S2 — CID 22589319

IUPAC4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCSc1cccc(N2C(=O)N(Cc3ccc(F)cc3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H17FN2O3S2/c1-28-18-6-4-5-17(13-18)24-21(25)23(14-15-9-11-16(22)12-10-15)19-7-2-3-8-20(19)29(24,26)27/h2-13H,14H2,1H3
InChIKeyZHWLYAWCWSHAJL-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.88
Rot. Bonds4

About 4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 22589319) has the molecular formula C21H17FN2O3S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID22589319
Molecular FormulaC21H17FN2O3S2
Molecular Weight428.51 g/mol
Exact Mass428.07
IUPAC Name4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCSc1cccc(N2C(=O)N(Cc3ccc(F)cc3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H17FN2O3S2/c1-28-18-6-4-5-17(13-18)24-21(25)23(14-15-9-11-16(22)12-10-15)19-7-2-3-8-20(19)29(24,26)27/h2-13H,14H2,1H3
InChIKeyZHWLYAWCWSHAJL-UHFFFAOYSA-N
XLogP4.88
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

2-(2-ethylphenyl)-4-(2-methylbenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 7185170
2-(4-ethylphenyl)-4-(4-vinylbenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 7470830
2-(2,5-dimethylphenyl)-4-(2-methylbenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033692
4-acetyl-N-ethyl-N-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonamide
CID 22549953
4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549967
4-acetyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550700
1-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-methanesulfonyl-phenyl)-urea
CID 44295555
4-Butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1lambda6,2,4-benzothiadiazin-3-one
CID 44602026
4-Benzyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
CID 8721673
2-(2-Ethylphenyl)-4-methyl-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 16033695
4-{[2-(2-ethylphenyl)-1,1-dioxido-3-oxo-2,3-dihydro-4H-1,2,4-benzothiadiazin-4-yl]methyl}benzonitrile
CID 16033743
4-acetyl-N-benzyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549982

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 22589319) is 4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CSc1cccc(N2C(=O)N(Cc3ccc(F)cc3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is ZHWLYAWCWSHAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S2/c1-28-18-6-4-5-17(13-18)24-21(25)23(14-15-9-11-16(22)12-10-15)19-7-2-3-8-20(19)29(24,26)27/h2-13H,14H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 428.51 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 22589319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).