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

C21H16F2N2O3S — CID 22588725

IUPAC4-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2ccccc2F)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H16F2N2O3S/c22-17-11-9-15(10-12-17)13-25-21(26)24(14-16-5-1-2-6-18(16)23)19-7-3-4-8-20(19)29(25,27)28/h1-12H,13-14H2
InChIKeyCQIDHRFHFOSBKG-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.30
Rot. Bonds4

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

4-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 22588725) has the molecular formula C21H16F2N2O3S and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID22588725
Molecular FormulaC21H16F2N2O3S
Molecular Weight414.43 g/mol
Exact Mass414.08
IUPAC Name4-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2ccccc2F)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H16F2N2O3S/c22-17-11-9-15(10-12-17)13-25-21(26)24(14-16-5-1-2-6-18(16)23)19-7-3-4-8-20(19)29(25,27)28/h1-12H,13-14H2
InChIKeyCQIDHRFHFOSBKG-UHFFFAOYSA-N
XLogP4.30
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chloro-6-fluorobenzyl)-2-(2,5-dimethylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033680
1-[(3-Fluorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 56928663
N-[(2-Fluorophenyl)methyl]-N'-[4-(piperidine-1-sulfonyl)phenyl]urea
CID 66610017
1-[(4-Fluorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 66610805
9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
CID 3233079
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-(2-chlorobenzyl)-2-(4-isopropylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033750
4-Butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1lambda6,2,4-benzothiadiazin-3-one
CID 44602026
2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1lambda6,2,4-benzothiadiazin-4-yl]acetic acid
CID 49851272
2-[7-fluoro-1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1lambda6,2,4-benzothiadiazin-4-yl]acetic acid
CID 49851378

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 22588725) is 4-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is O=C1N(Cc2ccccc2F)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is CQIDHRFHFOSBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S/c22-17-11-9-15(10-12-17)13-25-21(26)24(14-16-5-1-2-6-18(16)23)19-7-3-4-8-20(19)29(25,27)28/h1-12H,13-14H2.
What are the key properties of 4-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 414.43 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 22588725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).