2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C23H21FN2O4S — CID 46507548

IUPAC2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1cccc(N2C(=O)N(Cc3ccc(OC)c(F)c3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C23H21FN2O4S/c1-3-16-7-6-8-18(13-16)26-23(27)25(15-17-11-12-21(30-2)19(24)14-17)20-9-4-5-10-22(20)31(26,28)29/h4-14H,3,15H2,1-2H3
InChIKeyCSONMSZGOFJLTM-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.73
Rot. Bonds5

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

2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 46507548) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID46507548
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1cccc(N2C(=O)N(Cc3ccc(OC)c(F)c3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C23H21FN2O4S/c1-3-16-7-6-8-18(13-16)26-23(27)25(15-17-11-12-21(30-2)19(24)14-17)20-9-4-5-10-22(20)31(26,28)29/h4-14H,3,15H2,1-2H3
InChIKeyCSONMSZGOFJLTM-UHFFFAOYSA-N
XLogP4.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

methyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 16876031
2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589285
4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7246399
4-[(2-chlorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589286
4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369395
2-(4-ethylphenyl)-4-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7470827
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72721987
4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369333
4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589323
4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154854395
4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72721380
methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 18591391

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 46507548) is 2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CCc1cccc(N2C(=O)N(Cc3ccc(OC)c(F)c3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is CSONMSZGOFJLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-3-16-7-6-8-18(13-16)26-23(27)25(15-17-11-12-21(30-2)19(24)14-17)20-9-4-5-10-22(20)31(26,28)29/h4-14H,3,15H2,1-2H3.
What are the key properties of 2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 440.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 46507548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).